tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide

C78H98Cl4N10O17 — CID 163599165

IUPACtert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1.O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)CO.O=C1NCC[C@H]1C[C@H](NC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21)C(=O)CO
InChIInChI=1S/C27H30Cl2N4O5.C23H35N3O6.C19H28N2O4.C9H5Cl2NO2/c28-15-7-18(29)16-9-21(31-19(16)8-15)27(38)33-10-17-12-1-2-13(5-12)23(17)24(33)26(37)32-20(22(35)11-34)6-14-3-4-30-25(14)36;1-23(2,3)32-22(31)26-10-15-12-4-5-13(8-12)18(15)19(26)21(30)25-16(17(28)11-27)9-14-6-7-24-20(14)29;22-9-16(23)15(8-12-5-6-20-18(12)24)21-19(25)14-4-3-13-10-1-2-11(7-10)17(13)14;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h7-9,12-14,17,20,23-24,31,34H,1-6,10-11H2,(H,30,36)(H,32,37);12-16,18-19,27H,4-11H2,1-3H3,(H,24,29)(H,25,30);10-15,17,22H,1-9H2,(H,20,24)(H,21,25);1-3,12H,(H,13,14)/t12-,13+,14+,17-,20+,23+,24+;12-,13+,14+,15-,16+,18+,19+;10-,11+,12+,13-,14+,15+,17+;/m111./s1
InChIKeyGWCXKJOQXAREKP-HKGMVFTCSA-N
MW1589.51 g/mol
LogP7.18
Rot. Bonds20

About tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide

tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 163599165) has the molecular formula C78H98Cl4N10O17 and a molecular weight of 1589.51 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide
PubChem CID163599165
Molecular FormulaC78H98Cl4N10O17
Molecular Weight1589.51 g/mol
Exact Mass1586.59
IUPAC Nametert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1.O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)CO.O=C1NCC[C@H]1C[C@H](NC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21)C(=O)CO
InChIInChI=1S/C27H30Cl2N4O5.C23H35N3O6.C19H28N2O4.C9H5Cl2NO2/c28-15-7-18(29)16-9-21(31-19(16)8-15)27(38)33-10-17-12-1-2-13(5-12)23(17)24(33)26(37)32-20(22(35)11-34)6-14-3-4-30-25(14)36;1-23(2,3)32-22(31)26-10-15-12-4-5-13(8-12)18(15)19(26)21(30)25-16(17(28)11-27)9-14-6-7-24-20(14)29;22-9-16(23)15(8-12-5-6-20-18(12)24)21-19(25)14-4-3-13-10-1-2-11(7-10)17(13)14;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h7-9,12-14,17,20,23-24,31,34H,1-6,10-11H2,(H,30,36)(H,32,37);12-16,18-19,27H,4-11H2,1-3H3,(H,24,29)(H,25,30);10-15,17,22H,1-9H2,(H,20,24)(H,21,25);1-3,12H,(H,13,14)/t12-,13+,14+,17-,20+,23+,24+;12-,13+,14+,15-,16+,18+,19+;10-,11+,12+,13-,14+,15+,17+;/m111./s1
InChIKeyGWCXKJOQXAREKP-HKGMVFTCSA-N
XLogP7.18
TPSA405.23 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001589.51
LogP ≤ 57.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide?
The IUPAC name of tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide (CID 163599165) is tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide.
What is the SMILES notation for tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide?
The canonical SMILES for tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide is CC(C)(C)OC(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO.O=C(O)c1cc2c(Cl)cc(Cl)cc2[nH]1.O=C1NCC[C@H]1C[C@H](NC(=O)[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]2CN1C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)CO.O=C1NCC[C@H]1C[C@H](NC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21)C(=O)CO.
What is the InChIKey of tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide?
The InChIKey is GWCXKJOQXAREKP-HKGMVFTCSA-N. The full InChI is InChI=1S/C27H30Cl2N4O5.C23H35N3O6.C19H28N2O4.C9H5Cl2NO2/c28-15-7-18(29)16-9-21(31-19(16)8-15)27(38)33-10-17-12-1-2-13(5-12)23(17)24(33)26(37)32-20(22(35)11-34)6-14-3-4-30-25(14)36;1-23(2,3)32-22(31)26-10-15-12-4-5-13(8-12)18(15)19(26)21(30)25-16(17(28)11-27)9-14-6-7-24-20(14)29;22-9-16(23)15(8-12-5-6-20-18(12)24)21-19(25)14-4-3-13-10-1-2-11(7-10)17(13)14;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h7-9,12-14,17,20,23-24,31,34H,1-6,10-11H2,(H,30,36)(H,32,37);12-16,18-19,27H,4-11H2,1-3H3,(H,24,29)(H,25,30);10-15,17,22H,1-9H2,(H,20,24)(H,21,25);1-3,12H,(H,13,14)/t12-,13+,14+,17-,20+,23+,24+;12-,13+,14+,15-,16+,18+,19+;10-,11+,12+,13-,14+,15+,17+;/m111./s1.
What are the key properties of tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide?
tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 1589.51 g/mol, XLogP of 7.18, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3S,6R,7R)-3-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decane-4-carboxylate;(1S,2S,3S,6R,7R)-4-(4,6-dichloro-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide;4,6-dichloro-1H-indole-2-carboxylic acid;(1S,2S,3S,6R,7R)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]tricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 163599165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).