N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride

C99H130Cl4N16O21 — CID 163478382

About N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride (PubChem CID 163478382) has the molecular formula C99H130Cl4N16O21 and a molecular weight of 2022.03 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride
• PubChem CID: 163478382
• Molecular Formula: C99H130Cl4N16O21
• Molecular Weight: 2022.03 g/mol
• Exact Mass: 2018.84
• IUPAC Name: N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride
• SMILES: COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.Cl.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.O=C(O)c1cc2cccc(Cl)c2[nH]1
• InChI: InChI=1S/C26H31ClN4O5.C25H30ClN5O4.C22H35N3O6.C17H27N3O4.C9H6ClNO2.ClH/c1-36-25(35)19(12-16-6-3-10-28-22(16)32)30-23(33)20-13-26(8-4-9-26)14-31(20)24(34)18-11-15-5-2-7-17(27)21(15)29-18;26-16-6-1-4-14-10-18(29-20(14)16)24(35)31-13-25(7-3-8-25)12-19(31)23(34)30-17(21(27)32)11-15-5-2-9-28-22(15)33;1-21(2,3)31-20(29)25-13-22(8-6-9-22)12-16(25)18(27)24-15(19(28)30-4)11-14-7-5-10-23-17(14)26;1-24-16(23)12(8-11-4-2-7-18-14(11)21)20-15(22)13-9-17(10-19-13)5-3-6-17;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;/h2,5,7,11,16,19-20,29H,3-4,6,8-10,12-14H2,1H3,(H,28,32)(H,30,33);1,4,6,10,15,17,19,29H,2-3,5,7-9,11-13H2,(H2,27,32)(H,28,33)(H,30,34);14-16H,5-13H2,1-4H3,(H,23,26)(H,24,27);11-13,19H,2-10H2,1H3,(H,18,21)(H,20,22);1-4,11H,(H,12,13);1H/t16-,19-,20?;15-,17-,19?;14-,15-,16?;11-,12-,13?;;/m0000../s1
• InChIKey: ZDJWGKDCETVCBF-WPDFDUAOSA-N
• XLogP: 9.65
• TPSA: 521.65 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2022.03
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride?

The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride (CID 163478382) is N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride.

What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride?

The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.Cl.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2cccc(Cl)c2[nH]1.O=C(O)c1cc2cccc(Cl)c2[nH]1.

What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride?

The InChIKey is ZDJWGKDCETVCBF-WPDFDUAOSA-N. The full InChI is InChI=1S/C26H31ClN4O5.C25H30ClN5O4.C22H35N3O6.C17H27N3O4.C9H6ClNO2.ClH/c1-36-25(35)19(12-16-6-3-10-28-22(16)32)30-23(33)20-13-26(8-4-9-26)14-31(20)24(34)18-11-15-5-2-7-17(27)21(15)29-18;26-16-6-1-4-14-10-18(29-20(14)16)24(35)31-13-25(7-3-8-25)12-19(31)23(34)30-17(21(27)32)11-15-5-2-9-28-22(15)33;1-21(2,3)31-20(29)25-13-22(8-6-9-22)12-16(25)18(27)24-15(19(28)30-4)11-14-7-5-10-23-17(14)26;1-24-16(23)12(8-11-4-2-7-18-14(11)21)20-15(22)13-9-17(10-19-13)5-3-6-17;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;/h2,5,7,11,16,19-20,29H,3-4,6,8-10,12-14H2,1H3,(H,28,32)(H,30,33);1,4,6,10,15,17,19,29H,2-3,5,7-9,11-13H2,(H2,27,32)(H,28,33)(H,30,34);14-16H,5-13H2,1-4H3,(H,23,26)(H,24,27);11-13,19H,2-10H2,1H3,(H,18,21)(H,20,22);1-4,11H,(H,12,13);1H/t16-,19-,20?;15-,17-,19?;14-,15-,16?;11-,12-,13?;;/m0000../s1.

What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride?

N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride has a molecular weight of 2022.03 g/mol, XLogP of 9.65, 23 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate;7-chloro-1H-indole-2-carboxylic acid;methyl (2S)-2-(6-azaspiro[3.4]octane-7-carbonylamino)-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[6-(7-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride is sourced from PubChem (CID 163478382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).