(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C152H168F4N18O25 — CID 163634427

IUPAC(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C=O)C[C@@H]3CCCC3=O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCC3=O)cc12.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)c1cc2ccccc2[nH]1.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F
InChIInChI=1S/C36H42N4O5.2C32H32F2N4O5.2C26H31N3O5/c41-32-17-9-15-26(32)19-29(33(42)35(44)37-21-23-10-3-1-4-11-23)39-34(43)31-20-27(24-12-5-2-6-13-24)22-40(31)36(45)30-18-25-14-7-8-16-28(25)38-30;2*33-32(34)17-31(32)15-25(38(18-31)30(43)24-13-20-9-4-5-11-22(20)36-24)28(41)37-23(14-21-10-6-12-26(21)39)27(40)29(42)35-16-19-7-2-1-3-8-19;2*1-34-23-10-4-8-20-19(23)12-21(28-20)26(33)29-13-16-6-2-7-18(16)24(29)25(32)27-17(14-30)11-15-5-3-9-22(15)31/h1,3-4,7-8,10-11,14,16,18,24,26-27,29,31,38H,2,5-6,9,12-13,15,17,19-22H2,(H,37,44)(H,39,43);2*1-5,7-9,11,13,21,23,25,36H,6,10,12,14-18H2,(H,35,42)(H,37,41);2*4,8,10,12,14-18,24,28H,2-3,5-7,9,11,13H2,1H3,(H,27,32)/t26-,27+,29-,31-;21-,23-,25-,31+;21-,23-,25-,31-;15-,16-,17+,18-,24-;15-,16-,17-,18-,24-/m00000/s1
InChIKeyHYWXUENCIZIJAF-SQOHNEHJSA-N
MW2723.11 g/mol
LogP17.50
Rot. Bonds42

About (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 163634427) has the molecular formula C152H168F4N18O25 and a molecular weight of 2723.11 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID163634427
Molecular FormulaC152H168F4N18O25
Molecular Weight2723.11 g/mol
Exact Mass2721.24
IUPAC Name(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C=O)C[C@@H]3CCCC3=O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCC3=O)cc12.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)c1cc2ccccc2[nH]1.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F
InChIInChI=1S/C36H42N4O5.2C32H32F2N4O5.2C26H31N3O5/c41-32-17-9-15-26(32)19-29(33(42)35(44)37-21-23-10-3-1-4-11-23)39-34(43)31-20-27(24-12-5-2-6-13-24)22-40(31)36(45)30-18-25-14-7-8-16-28(25)38-30;2*33-32(34)17-31(32)15-25(38(18-31)30(43)24-13-20-9-4-5-11-22(20)36-24)28(41)37-23(14-21-10-6-12-26(21)39)27(40)29(42)35-16-19-7-2-1-3-8-19;2*1-34-23-10-4-8-20-19(23)12-21(28-20)26(33)29-13-16-6-2-7-18(16)24(29)25(32)27-17(14-30)11-15-5-3-9-22(15)31/h1,3-4,7-8,10-11,14,16,18,24,26-27,29,31,38H,2,5-6,9,12-13,15,17,19-22H2,(H,37,44)(H,39,43);2*1-5,7-9,11,13,21,23,25,36H,6,10,12,14-18H2,(H,35,42)(H,37,41);2*4,8,10,12,14-18,24,28H,2-3,5-7,9,11,13H2,1H3,(H,27,32)/t26-,27+,29-,31-;21-,23-,25-,31+;21-,23-,25-,31-;15-,16-,17+,18-,24-;15-,16-,17-,18-,24-/m00000/s1
InChIKeyHYWXUENCIZIJAF-SQOHNEHJSA-N
XLogP17.50
TPSA602.46 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002723.11
LogP ≤ 517.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 163634427) is (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C=O)C[C@@H]3CCCC3=O)cc12.COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCCC3=O)cc12.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)c1cc2ccccc2[nH]1.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F.O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@]2(CN1C(=O)c1cc3ccccc3[nH]1)CC2(F)F.
What is the InChIKey of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is HYWXUENCIZIJAF-SQOHNEHJSA-N. The full InChI is InChI=1S/C36H42N4O5.2C32H32F2N4O5.2C26H31N3O5/c41-32-17-9-15-26(32)19-29(33(42)35(44)37-21-23-10-3-1-4-11-23)39-34(43)31-20-27(24-12-5-2-6-13-24)22-40(31)36(45)30-18-25-14-7-8-16-28(25)38-30;2*33-32(34)17-31(32)15-25(38(18-31)30(43)24-13-20-9-4-5-11-22(20)36-24)28(41)37-23(14-21-10-6-12-26(21)39)27(40)29(42)35-16-19-7-2-1-3-8-19;2*1-34-23-10-4-8-20-19(23)12-21(28-20)26(33)29-13-16-6-2-7-18(16)24(29)25(32)27-17(14-30)11-15-5-3-9-22(15)31/h1,3-4,7-8,10-11,14,16,18,24,26-27,29,31,38H,2,5-6,9,12-13,15,17,19-22H2,(H,37,44)(H,39,43);2*1-5,7-9,11,13,21,23,25,36H,6,10,12,14-18H2,(H,35,42)(H,37,41);2*4,8,10,12,14-18,24,28H,2-3,5-7,9,11,13H2,1H3,(H,27,32)/t26-,27+,29-,31-;21-,23-,25-,31+;21-,23-,25-,31-;15-,16-,17+,18-,24-;15-,16-,17-,18-,24-/m00000/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 2723.11 g/mol, XLogP of 17.50, 42 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2R)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-4-cyclohexyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide;(3R,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2,2-difluoro-5-(1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 163634427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).