(2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C38H31N9O3 — CID 90082461

IUPAC(2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)c2ccc(C#N)cc2)[C@H]1C
InChIInChI=1S/C38H31N9O3/c1-23(42-3)36(48)43-35-24(2)46(37(49)27-15-12-25(19-39)13-16-27)34-18-26(20-40)14-17-33(34)45(38(35)50)22-30-29-9-5-7-11-32(29)47(44-30)31-10-6-4-8-28(31)21-41/h4-18,23-24,35,42H,22H2,1-3H3,(H,43,48)/t23-,24-,35-/m0/s1
InChIKeyPWHIXNXPTSFUEC-ZHCZTUKZSA-N
MW661.73 g/mol
LogP4.32
Rot. Bonds7

About (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 90082461) has the molecular formula C38H31N9O3 and a molecular weight of 661.73 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID90082461
Molecular FormulaC38H31N9O3
Molecular Weight661.73 g/mol
Exact Mass661.25
IUPAC Name(2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)c2ccc(C#N)cc2)[C@H]1C
InChIInChI=1S/C38H31N9O3/c1-23(42-3)36(48)43-35-24(2)46(37(49)27-15-12-25(19-39)13-16-27)34-18-26(20-40)14-17-33(34)45(38(35)50)22-30-29-9-5-7-11-32(29)47(44-30)31-10-6-4-8-28(31)21-41/h4-18,23-24,35,42H,22H2,1-3H3,(H,43,48)/t23-,24-,35-/m0/s1
InChIKeyPWHIXNXPTSFUEC-ZHCZTUKZSA-N
XLogP4.32
TPSA170.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.73
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Related Compounds

CID 121271742
CID 121271742
(S)-N-((2S,3S)-1-Acetyl-5-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 73425656
(2S)-N-[(3S,4S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73426205
(2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-1-[4-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 76281014
(2S)-N-[(3S,4S)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-5-(oxane-4-carbonyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082360
(2S)-N-[(3S,4S)-5-(4-acetylbenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 90082539
(S)-N-((S)-5-acetyl-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
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(S)-N-((S)-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-5-(4-fluorobenzoyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
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(S)-N-((S)-5-(4-acetylbenzoyl)-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide 2,2,2-trifluoroacetate
CID 118076802
(S)-N-((S)-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-5-(3-methoxypropanoyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
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(S)-N-((S)-5-acetyl-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride
CID 118076889
(S)-N-((S)-7-cyano-1-((1-(2-cyanophenyl)-1H-indazol-3-yl)methyl)-5-isonicotinoyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide dihydrochloride
CID 118077220

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 90082461) is (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2nn(-c3ccccc3C#N)c3ccccc23)c2ccc(C#N)cc2N(C(=O)c2ccc(C#N)cc2)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is PWHIXNXPTSFUEC-ZHCZTUKZSA-N. The full InChI is InChI=1S/C38H31N9O3/c1-23(42-3)36(48)43-35-24(2)46(37(49)27-15-12-25(19-39)13-16-27)34-18-26(20-40)14-17-33(34)45(38(35)50)22-30-29-9-5-7-11-32(29)47(44-30)31-10-6-4-8-28(31)21-41/h4-18,23-24,35,42H,22H2,1-3H3,(H,43,48)/t23-,24-,35-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 661.73 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-7-cyano-5-(4-cyanobenzoyl)-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90082461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).