benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate

C34H49N7O11S — CID 101159856

IUPACbenzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCNC(=O)CCN(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H49N7O11S/c1-34(2,3)52-32(45)39-28(23-29(35)42)31(44)37-19-9-5-8-18-36-30(43)17-22-40(33(46)51-24-25-11-6-4-7-12-25)21-10-20-38-53(49,50)27-15-13-26(14-16-27)41(47)48/h4,6-7,11-16,28,38H,5,8-10,17-24H2,1-3H3,(H2,35,42)(H,36,43)(H,37,44)(H,39,45)/t28-/m0/s1
InChIKeyGPQIFZQLIBJQEU-NDEPHWFRSA-N
MW763.87 g/mol
LogP2.46
Rot. Bonds22

About benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate

benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate (PubChem CID 101159856) has the molecular formula C34H49N7O11S and a molecular weight of 763.87 g/mol. Its IUPAC name is benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate
PubChem CID101159856
Molecular FormulaC34H49N7O11S
Molecular Weight763.87 g/mol
Exact Mass763.32
IUPAC Namebenzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCNC(=O)CCN(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C34H49N7O11S/c1-34(2,3)52-32(45)39-28(23-29(35)42)31(44)37-19-9-5-8-18-36-30(43)17-22-40(33(46)51-24-25-11-6-4-7-12-25)21-10-20-38-53(49,50)27-15-13-26(14-16-27)41(47)48/h4,6-7,11-16,28,38H,5,8-10,17-24H2,1-3H3,(H2,35,42)(H,36,43)(H,37,44)(H,39,45)/t28-/m0/s1
InChIKeyGPQIFZQLIBJQEU-NDEPHWFRSA-N
XLogP2.46
TPSA258.47 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.87
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate with MolForge

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Related Compounds

benzyl N-[4-[[2-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]butyl]carbamate
CID 101159855
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
benzyl N-[4-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenyl-4-[3-(phenylmethoxycarbonylamino)propyl]heptyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 67602090
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
3-[(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 17192905
benzyl N-[4-amino-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1,4-dioxobutan-2-yl]carbamate
CID 71436679

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate (CID 101159856) is benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCNC(=O)CCN(CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate?
The InChIKey is GPQIFZQLIBJQEU-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H49N7O11S/c1-34(2,3)52-32(45)39-28(23-29(35)42)31(44)37-19-9-5-8-18-36-30(43)17-22-40(33(46)51-24-25-11-6-4-7-12-25)21-10-20-38-53(49,50)27-15-13-26(14-16-27)41(47)48/h4,6-7,11-16,28,38H,5,8-10,17-24H2,1-3H3,(H2,35,42)(H,36,43)(H,37,44)(H,39,45)/t28-/m0/s1.
What are the key properties of benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate?
benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate has a molecular weight of 763.87 g/mol, XLogP of 2.46, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentylamino]-3-oxopropyl]-N-[3-[(4-nitrophenyl)sulfonylamino]propyl]carbamate is sourced from PubChem (CID 101159856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).