benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C35H38N6O13 — CID 99653640

IUPACbenzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H38N6O13/c42-20-28(34(48)38-19-32(46)54-26-13-11-25(12-14-26)41(50)51)39-30(44)18-36-29(43)17-37-33(47)27(40-35(49)53-22-24-9-5-2-6-10-24)15-16-31(45)52-21-23-7-3-1-4-8-23/h1-14,27-28,42H,15-22H2,(H,36,43)(H,37,47)(H,38,48)(H,39,44)(H,40,49)/t27-,28+/m0/s1
InChIKeyALPWSYZRAMJVPY-WUFINQPMSA-N
MW750.72 g/mol
LogP0.14
Rot. Bonds20

About benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 99653640) has the molecular formula C35H38N6O13 and a molecular weight of 750.72 g/mol. Its IUPAC name is benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID99653640
Molecular FormulaC35H38N6O13
Molecular Weight750.72 g/mol
Exact Mass750.25
IUPAC Namebenzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESO=C(CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H38N6O13/c42-20-28(34(48)38-19-32(46)54-26-13-11-25(12-14-26)41(50)51)39-30(44)18-36-29(43)17-37-33(47)27(40-35(49)53-22-24-9-5-2-6-10-24)15-16-31(45)52-21-23-7-3-1-4-8-23/h1-14,27-28,42H,15-22H2,(H,36,43)(H,37,47)(H,38,48)(H,39,44)(H,40,49)/t27-,28+/m0/s1
InChIKeyALPWSYZRAMJVPY-WUFINQPMSA-N
XLogP0.14
TPSA270.70 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
methyl 2-[[2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 70560818
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
(2S)-5-[[(2R)-1-[(2-butoxy-2-oxoethyl)amino]-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 11082889
benzyl N-[3-hydroxy-1-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 4913816
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 99653640) is benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is O=C(CNC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)N[C@H](CO)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ALPWSYZRAMJVPY-WUFINQPMSA-N. The full InChI is InChI=1S/C35H38N6O13/c42-20-28(34(48)38-19-32(46)54-26-13-11-25(12-14-26)41(50)51)39-30(44)18-36-29(43)17-37-33(47)27(40-35(49)53-22-24-9-5-2-6-10-24)15-16-31(45)52-21-23-7-3-1-4-8-23/h1-14,27-28,42H,15-22H2,(H,36,43)(H,37,47)(H,38,48)(H,39,44)(H,40,49)/t27-,28+/m0/s1.
What are the key properties of benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 750.72 g/mol, XLogP of 0.14, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[[2-[[2-[[(2R)-3-hydroxy-1-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 99653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).