benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C48H53N5O8 — CID 10653038

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C[N+](=O)[O-]
InChIInChI=1S/C48H53N5O8/c1-34(2)30-41(51-47(58)61-33-36-20-10-4-11-21-36)45(56)50-42(31-35-18-8-3-9-19-35)46(57)49-40(43(54)32-53(59)60)28-29-44(55)52-48(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,34,40-43,54H,28-33H2,1-2H3,(H,49,57)(H,50,56)(H,51,58)(H,52,55)/t40-,41-,42-,43?/m0/s1
InChIKeyJABFHYQUPBOGCQ-JJJXQQJGSA-N
MW827.98 g/mol
LogP6.07
Rot. Bonds21

About benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10653038) has the molecular formula C48H53N5O8 and a molecular weight of 827.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10653038
Molecular FormulaC48H53N5O8
Molecular Weight827.98 g/mol
Exact Mass827.39
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C[N+](=O)[O-]
InChIInChI=1S/C48H53N5O8/c1-34(2)30-41(51-47(58)61-33-36-20-10-4-11-21-36)45(56)50-42(31-35-18-8-3-9-19-35)46(57)49-40(43(54)32-53(59)60)28-29-44(55)52-48(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,34,40-43,54H,28-33H2,1-2H3,(H,49,57)(H,50,56)(H,51,58)(H,52,55)/t40-,41-,42-,43?/m0/s1
InChIKeyJABFHYQUPBOGCQ-JJJXQQJGSA-N
XLogP6.07
TPSA189.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.98
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate 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

2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10700859
benzyl N-[(2S)-4-methyl-1-[[(2S)-1-[[(E,4S)-1-(5-nitro-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10533898
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10581057
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10796035
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
CID 67335724
CID 67335724
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10653038) is benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)C[N+](=O)[O-].
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JABFHYQUPBOGCQ-JJJXQQJGSA-N. The full InChI is InChI=1S/C48H53N5O8/c1-34(2)30-41(51-47(58)61-33-36-20-10-4-11-21-36)45(56)50-42(31-35-18-8-3-9-19-35)46(57)49-40(43(54)32-53(59)60)28-29-44(55)52-48(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,34,40-43,54H,28-33H2,1-2H3,(H,49,57)(H,50,56)(H,51,58)(H,52,55)/t40-,41-,42-,43?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 827.98 g/mol, XLogP of 6.07, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10653038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).