N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)

C78H89Cl3N12O10 — CID 163466390

IUPACN-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)
SMILESN#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H31ClN4O4.2C26H29ClN4O3/c27-17-7-6-15-10-20(29-18(15)12-17)25(35)31-14-26(8-3-9-26)13-21(31)24(34)30-19(23(28)33)11-16-4-1-2-5-22(16)32;2*27-18-7-6-16-11-21(30-20(16)12-18)25(34)31-15-26(8-3-9-26)13-22(31)24(33)29-19(14-28)10-17-4-1-2-5-23(17)32/h6-7,10,12,16,19,21,29H,1-5,8-9,11,13-14H2,(H2,28,33)(H,30,34);2*6-7,11-12,17,19,22,30H,1-5,8-10,13,15H2,(H,29,33)/t16-,19-,21?;2*17-,19-,22?/m000/s1
InChIKeyBSYQSKWQMSPCLD-QUDBEQOCSA-N
MW1461.00 g/mol
LogP12.05
Rot. Bonds16

About N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)

N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide) (PubChem CID 163466390) has the molecular formula C78H89Cl3N12O10 and a molecular weight of 1461.00 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide).

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)
PubChem CID163466390
Molecular FormulaC78H89Cl3N12O10
Molecular Weight1461.00 g/mol
Exact Mass1458.59
IUPAC NameN-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)
SMILESN#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H31ClN4O4.2C26H29ClN4O3/c27-17-7-6-15-10-20(29-18(15)12-17)25(35)31-14-26(8-3-9-26)13-21(31)24(34)30-19(23(28)33)11-16-4-1-2-5-22(16)32;2*27-18-7-6-16-11-21(30-20(16)12-18)25(34)31-15-26(8-3-9-26)13-22(31)24(33)29-19(14-28)10-17-4-1-2-5-23(17)32/h6-7,10,12,16,19,21,29H,1-5,8-9,11,13-14H2,(H2,28,33)(H,30,34);2*6-7,11-12,17,19,22,30H,1-5,8-10,13,15H2,(H,29,33)/t16-,19-,21?;2*17-,19-,22?/m000/s1
InChIKeyBSYQSKWQMSPCLD-QUDBEQOCSA-N
XLogP12.05
TPSA337.48 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.00
LogP ≤ 512.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide) with MolForge

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Related Compounds

2-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
CID 166611601
(7R)-6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide
CID 166611620
(6-chloro-1H-indol-2-yl)-[8,8-difluoro-3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(4-chloro-1H-indol-2-yl)-[3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(6-chloro-1H-indol-2-yl)-[3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(7-chloro-1H-indol-2-yl)-[3,3-di(propan-2-yl)-2-azaspiro[4.5]decan-2-yl]methanone;(4-chloro-1H-indol-2-yl)-[7,7-di(propan-2-yl)-6-azaspiro[3.4]octan-6-yl]methanone;(7-chloro-1H-indol-2-yl)-[7,7-di(propan-2-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 163879967
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(7-chloro-1H-indole-2-carbonyl)-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2,2-difluoro-6-azaspiro[3.4]octane-7-carboxamide);methyl thiohypofluorite
CID 163989778
(4-chloro-1H-indol-2-yl)-(8,8-difluoro-3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(6-chloro-1H-indol-2-yl)-(8,8-difluoro-3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(4-chloro-1H-indol-2-yl)-(3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(6-chloro-1H-indol-2-yl)-(3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(7-chloro-1H-indol-2-yl)-(3,3-dimethyl-2-azaspiro[4.5]decan-2-yl)methanone;(7-chloro-1H-indol-2-yl)-(7,7-dimethyl-6-azaspiro[3.4]octan-6-yl)methanone;ethane
CID 167684628
bis(2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxamide);methyl thiohypofluorite
CID 167702501
(7S)-6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide
CID 166611619
N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 44624969
(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(6-chloro-1H-indol-2-yl)butane-1,4-dione
CID 58286531
6-chloro-N-[(2S)-1-[(1S,4S)-5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 67215722
6-chloro-N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 77242157
(2S)-6-amino-N-[4-[bis[4-[[(2S)-6-amino-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(6-chloro-2-methyl-1H-indol-3-yl)acetyl]amino]hexanamide
CID 91032959

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide) (CID 163466390) is N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide).
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide) is N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.N#C[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)?
The InChIKey is BSYQSKWQMSPCLD-QUDBEQOCSA-N. The full InChI is InChI=1S/C26H31ClN4O4.2C26H29ClN4O3/c27-17-7-6-15-10-20(29-18(15)12-17)25(35)31-14-26(8-3-9-26)13-21(31)24(34)30-19(23(28)33)11-16-4-1-2-5-22(16)32;2*27-18-7-6-16-11-21(30-20(16)12-18)25(34)31-15-26(8-3-9-26)13-22(31)24(33)29-19(14-28)10-17-4-1-2-5-23(17)32/h6-7,10,12,16,19,21,29H,1-5,8-9,11,13-14H2,(H2,28,33)(H,30,34);2*6-7,11-12,17,19,22,30H,1-5,8-10,13,15H2,(H,29,33)/t16-,19-,21?;2*17-,19-,22?/m000/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide)?
N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide) has a molecular weight of 1461.00 g/mol, XLogP of 12.05, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carboxamide;bis(6-(6-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-6-azaspiro[3.4]octane-7-carboxamide) is sourced from PubChem (CID 163466390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).