(3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride

C166H213ClN18O31 — CID 163537181

IUPAC(3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(O)C(=O)NCc1ccccc1)C2(C)C.CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.CC1(C)[C@@H]2[C@@H](C(=O)NC(C[C@@H]3CCCC3=O)C(=O)C(=O)NCc3ccccc3)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C(=O)NCc3ccccc3)CC[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C(=O)NCc3ccccc3)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)O)NC[C@@H]21.Cl.N[C@@H](C[C@@H]1CCCC1=O)C(O)C(=O)NCc1ccccc1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H38N4O5.C33H36N4O5.C29H41N3O6.C25H34N2O4.C16H22N2O3.C13H21NO4.C9H7NO2.C8H13NO2.ClH/c2*1-33(2)22-18-37(32(42)25-15-20-11-6-7-13-23(20)35-25)28(27(22)33)30(40)36-24(16-21-12-8-14-26(21)38)29(39)31(41)34-17-19-9-4-3-5-10-19;1-28(2,3)38-27(37)32-16-19-22(29(19,4)5)23(32)25(35)31-20(14-18-12-9-13-21(18)33)24(34)26(36)30-15-17-10-7-6-8-11-17;1-25(2)18-12-11-17(21(18)25)23(30)27-19(13-16-9-6-10-20(16)28)22(29)24(31)26-14-15-7-4-3-5-8-15;17-13(9-12-7-4-8-14(12)19)15(20)16(21)18-10-11-5-2-1-3-6-11;1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-8(2)4-3-9-6(5(4)8)7(10)11;/h3-7,9-11,13,15,21-22,24,27-29,35,39H,8,12,14,16-18H2,1-2H3,(H,34,41)(H,36,40);3-7,9-11,13,15,21-22,24,27-28,35H,8,12,14,16-18H2,1-2H3,(H,34,41)(H,36,40);6-8,10-11,18-20,22-24,34H,9,12-16H2,1-5H3,(H,30,36)(H,31,35);3-5,7-8,16-19,21-22,29H,6,9-14H2,1-2H3,(H,26,31)(H,27,30);1-3,5-6,12-13,15,20H,4,7-10,17H2,(H,18,21);7-9H,6H2,1-5H3,(H,15,16);1-5,10H,(H,11,12);4-6,9H,3H2,1-2H3,(H,10,11);1H/t21-,22-,24-,27-,28-,29?;21-,22-,24?,27-,28-;18-,19-,20-,22-,23-,24?;16-,17-,18-,19-,21+,22?;12-,13-,15?;7-,8-,9-;;4-,5-,6-;/m000000.0./s1
InChIKeyVKVGYIXTCCNSGR-LQPVOWIISA-N
MW2992.08 g/mol
LogP17.28
Rot. Bonds43

About (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride

(3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 163537181) has the molecular formula C166H213ClN18O31 and a molecular weight of 2992.08 g/mol. Its IUPAC name is (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride
PubChem CID163537181
Molecular FormulaC166H213ClN18O31
Molecular Weight2992.08 g/mol
Exact Mass2989.53
IUPAC Name(3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(O)C(=O)NCc1ccccc1)C2(C)C.CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.CC1(C)[C@@H]2[C@@H](C(=O)NC(C[C@@H]3CCCC3=O)C(=O)C(=O)NCc3ccccc3)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C(=O)NCc3ccccc3)CC[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C(=O)NCc3ccccc3)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)O)NC[C@@H]21.Cl.N[C@@H](C[C@@H]1CCCC1=O)C(O)C(=O)NCc1ccccc1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C33H38N4O5.C33H36N4O5.C29H41N3O6.C25H34N2O4.C16H22N2O3.C13H21NO4.C9H7NO2.C8H13NO2.ClH/c2*1-33(2)22-18-37(32(42)25-15-20-11-6-7-13-23(20)35-25)28(27(22)33)30(40)36-24(16-21-12-8-14-26(21)38)29(39)31(41)34-17-19-9-4-3-5-10-19;1-28(2,3)38-27(37)32-16-19-22(29(19,4)5)23(32)25(35)31-20(14-18-12-9-13-21(18)33)24(34)26(36)30-15-17-10-7-6-8-11-17;1-25(2)18-12-11-17(21(18)25)23(30)27-19(13-16-9-6-10-20(16)28)22(29)24(31)26-14-15-7-4-3-5-8-15;17-13(9-12-7-4-8-14(12)19)15(20)16(21)18-10-11-5-2-1-3-6-11;1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-8(2)4-3-9-6(5(4)8)7(10)11;/h3-7,9-11,13,15,21-22,24,27-29,35,39H,8,12,14,16-18H2,1-2H3,(H,34,41)(H,36,40);3-7,9-11,13,15,21-22,24,27-28,35H,8,12,14,16-18H2,1-2H3,(H,34,41)(H,36,40);6-8,10-11,18-20,22-24,34H,9,12-16H2,1-5H3,(H,30,36)(H,31,35);3-5,7-8,16-19,21-22,29H,6,9-14H2,1-2H3,(H,26,31)(H,27,30);1-3,5-6,12-13,15,20H,4,7-10,17H2,(H,18,21);7-9H,6H2,1-5H3,(H,15,16);1-5,10H,(H,11,12);4-6,9H,3H2,1-2H3,(H,10,11);1H/t21-,22-,24-,27-,28-,29?;21-,22-,24?,27-,28-;18-,19-,20-,22-,23-,24?;16-,17-,18-,19-,21+,22?;12-,13-,15?;7-,8-,9-;;4-,5-,6-;/m000000.0./s1
InChIKeyVKVGYIXTCCNSGR-LQPVOWIISA-N
XLogP17.28
TPSA742.26 Ų
H-Bond Donors21
H-Bond Acceptors30
Rotatable Bonds43
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002992.08
LogP ≤ 517.28
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1030

Analyze (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride (CID 163537181) is (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCCC1=O)C(O)C(=O)NCc1ccccc1)C2(C)C.CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.CC1(C)[C@@H]2[C@@H](C(=O)NC(C[C@@H]3CCCC3=O)C(=O)C(=O)NCc3ccccc3)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C(=O)NCc3ccccc3)CC[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(O)C(=O)NCc3ccccc3)N(C(=O)c3cc4ccccc4[nH]3)C[C@@H]21.CC1(C)[C@@H]2[C@@H](C(=O)O)NC[C@@H]21.Cl.N[C@@H](C[C@@H]1CCCC1=O)C(O)C(=O)NCc1ccccc1.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is VKVGYIXTCCNSGR-LQPVOWIISA-N. The full InChI is InChI=1S/C33H38N4O5.C33H36N4O5.C29H41N3O6.C25H34N2O4.C16H22N2O3.C13H21NO4.C9H7NO2.C8H13NO2.ClH/c2*1-33(2)22-18-37(32(42)25-15-20-11-6-7-13-23(20)35-25)28(27(22)33)30(40)36-24(16-21-12-8-14-26(21)38)29(39)31(41)34-17-19-9-4-3-5-10-19;1-28(2,3)38-27(37)32-16-19-22(29(19,4)5)23(32)25(35)31-20(14-18-12-9-13-21(18)33)24(34)26(36)30-15-17-10-7-6-8-11-17;1-25(2)18-12-11-17(21(18)25)23(30)27-19(13-16-9-6-10-20(16)28)22(29)24(31)26-14-15-7-4-3-5-8-15;17-13(9-12-7-4-8-14(12)19)15(20)16(21)18-10-11-5-2-1-3-6-11;1-12(2,3)18-11(17)14-6-7-8(13(7,4)5)9(14)10(15)16;11-9(12)8-5-6-3-1-2-4-7(6)10-8;1-8(2)4-3-9-6(5(4)8)7(10)11;/h3-7,9-11,13,15,21-22,24,27-29,35,39H,8,12,14,16-18H2,1-2H3,(H,34,41)(H,36,40);3-7,9-11,13,15,21-22,24,27-28,35H,8,12,14,16-18H2,1-2H3,(H,34,41)(H,36,40);6-8,10-11,18-20,22-24,34H,9,12-16H2,1-5H3,(H,30,36)(H,31,35);3-5,7-8,16-19,21-22,29H,6,9-14H2,1-2H3,(H,26,31)(H,27,30);1-3,5-6,12-13,15,20H,4,7-10,17H2,(H,18,21);7-9H,6H2,1-5H3,(H,15,16);1-5,10H,(H,11,12);4-6,9H,3H2,1-2H3,(H,10,11);1H/t21-,22-,24-,27-,28-,29?;21-,22-,24?,27-,28-;18-,19-,20-,22-,23-,24?;16-,17-,18-,19-,21+,22?;12-,13-,15?;7-,8-,9-;;4-,5-,6-;/m000000.0./s1.
What are the key properties of (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride?
(3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 2992.08 g/mol, XLogP of 17.28, 43 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-benzyl-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(1R,2S,5S)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-6,6-dimethylbicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;tert-butyl (1R,2S,5S)-2-[[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1R,2S,5S)-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 163537181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).