(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide

C64H74Cl2N10O16Si — CID 158706029

IUPAC(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
SMILESCC(C)[Si](OCC(=O)N1C[C@H](NC(=O)c2ccc(N)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)c2ccccc21)(C(C)C)C(C)C.Nc1ccc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)cc1Cl
InChIInChI=1S/C40H50ClN5O8Si.C24H24ClN5O8/c1-24(2)55(25(3)4,26(5)6)53-23-36(48)45-20-32(44-38(50)28-16-17-30(42)29(41)18-28)39(51)46(34-15-11-10-14-33(34)45)21-35(47)43-31-19-37(49)54-40(31)52-22-27-12-8-7-9-13-27;25-15-7-13(5-6-16(15)26)23(37)28-17-9-29(21(34)12-32)18-3-1-2-4-19(18)30(24(17)38)10-20(33)27-14(11-31)8-22(35)36/h7-18,24-26,31-32,40H,19-23,42H2,1-6H3,(H,43,47)(H,44,50);1-7,11,14,17,32H,8-10,12,26H2,(H,27,33)(H,28,37)(H,35,36)/t31-,32-,40+;14-,17-/m00/s1
InChIKeyIICUHWSLAOMGJY-LAJCIYGJSA-N
MW1338.34 g/mol
LogP5.12
Rot. Bonds23

About (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide

(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide (PubChem CID 158706029) has the molecular formula C64H74Cl2N10O16Si and a molecular weight of 1338.34 g/mol. Its IUPAC name is (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
PubChem CID158706029
Molecular FormulaC64H74Cl2N10O16Si
Molecular Weight1338.34 g/mol
Exact Mass1336.44
IUPAC Name(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
SMILESCC(C)[Si](OCC(=O)N1C[C@H](NC(=O)c2ccc(N)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)c2ccccc21)(C(C)C)C(C)C.Nc1ccc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)cc1Cl
InChIInChI=1S/C40H50ClN5O8Si.C24H24ClN5O8/c1-24(2)55(25(3)4,26(5)6)53-23-36(48)45-20-32(44-38(50)28-16-17-30(42)29(41)18-28)39(51)46(34-15-11-10-14-33(34)45)21-35(47)43-31-19-37(49)54-40(31)52-22-27-12-8-7-9-13-27;25-15-7-13(5-6-16(15)26)23(37)28-17-9-29(21(34)12-32)18-3-1-2-4-19(18)30(24(17)38)10-20(33)27-14(11-31)8-22(35)36/h7-18,24-26,31-32,40H,19-23,42H2,1-6H3,(H,43,47)(H,44,50);1-7,11,14,17,32H,8-10,12,26H2,(H,27,33)(H,28,37)(H,35,36)/t31-,32-,40+;14-,17-/m00/s1
InChIKeyIICUHWSLAOMGJY-LAJCIYGJSA-N
XLogP5.12
TPSA369.04 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.34
LogP ≤ 55.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[2-[(3S)-1-(2-acetyloxyacetyl)-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;[2-[(3S)-3-benzamido-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoethyl] acetate
CID 158769399
3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 158486302
3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 22954562
(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902590
N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
CID 59457026
actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902589
3-[[2-[(3S)-3-(3H-benzimidazole-5-carbonylamino)-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 163956221
2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone
CID 90921949
2-chloro-N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-6-methoxypyridine-4-carboxamide
CID 59960939
(3S)-3-[[2-[(3S)-1-(2-hydroxyacetyl)-4-oxo-3-[(6-oxo-1H-pyridine-3-carbonyl)amino]-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947726
2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide
CID 59457015
3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465663

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
The IUPAC name of (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide (CID 158706029) is (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
The canonical SMILES for (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide is CC(C)[Si](OCC(=O)N1C[C@H](NC(=O)c2ccc(N)c(Cl)c2)C(=O)N(CC(=O)N[C@H]2CC(=O)O[C@H]2OCc2ccccc2)c2ccccc21)(C(C)C)C(C)C.Nc1ccc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(=O)O)C2=O)cc1Cl.
What is the InChIKey of (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
The InChIKey is IICUHWSLAOMGJY-LAJCIYGJSA-N. The full InChI is InChI=1S/C40H50ClN5O8Si.C24H24ClN5O8/c1-24(2)55(25(3)4,26(5)6)53-23-36(48)45-20-32(44-38(50)28-16-17-30(42)29(41)18-28)39(51)46(34-15-11-10-14-33(34)45)21-35(47)43-31-19-37(49)54-40(31)52-22-27-12-8-7-9-13-27;25-15-7-13(5-6-16(15)26)23(37)28-17-9-29(21(34)12-32)18-3-1-2-4-19(18)30(24(17)38)10-20(33)27-14(11-31)8-22(35)36/h7-18,24-26,31-32,40H,19-23,42H2,1-6H3,(H,43,47)(H,44,50);1-7,11,14,17,32H,8-10,12,26H2,(H,27,33)(H,28,37)(H,35,36)/t31-,32-,40+;14-,17-/m00/s1.
What are the key properties of (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide?
(3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide has a molecular weight of 1338.34 g/mol, XLogP of 5.12, 23 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(3S)-3-[(4-amino-3-chlorobenzoyl)amino]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;4-amino-3-chloro-N-[(3S)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-1-[2-tri(propan-2-yl)silyloxyacetyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 158706029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).