5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate

C40H42N4O11 — CID 99658351

IUPAC5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
SMILESNCCCC[C@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H42N4O11/c41-25-11-10-18-35(43(39(48)53-27-30-14-6-2-7-15-30)40(49)54-28-31-16-8-3-9-17-31)37(46)42-34(23-24-36(45)52-26-29-12-4-1-5-13-29)38(47)55-33-21-19-32(20-22-33)44(50)51/h1-9,12-17,19-22,34-35H,10-11,18,23-28,41H2,(H,42,46)/t34-,35-/m1/s1
InChIKeyBCEKQYFMCZRDDW-VSJLXWSYSA-N
MW754.79 g/mol
LogP5.98
Rot. Bonds19

About 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate

5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate (PubChem CID 99658351) has the molecular formula C40H42N4O11 and a molecular weight of 754.79 g/mol. Its IUPAC name is 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
PubChem CID99658351
Molecular FormulaC40H42N4O11
Molecular Weight754.79 g/mol
Exact Mass754.29
IUPAC Name5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
SMILESNCCCC[C@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C40H42N4O11/c41-25-11-10-18-35(43(39(48)53-27-30-14-6-2-7-15-30)40(49)54-28-31-16-8-3-9-17-31)37(46)42-34(23-24-36(45)52-26-29-12-4-1-5-13-29)38(47)55-33-21-19-32(20-22-33)44(50)51/h1-9,12-17,19-22,34-35H,10-11,18,23-28,41H2,(H,42,46)/t34-,35-/m1/s1
InChIKeyBCEKQYFMCZRDDW-VSJLXWSYSA-N
XLogP5.98
TPSA206.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
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
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl 4-[[(2S)-2-[(2-acetamidoacetyl)-phenylmethoxycarbonylamino]-6-aminohexanoyl]amino]butanoate
CID 123849952
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
CID 91365596
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate (CID 99658351) is 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate is NCCCC[C@H](C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate?
The InChIKey is BCEKQYFMCZRDDW-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H42N4O11/c41-25-11-10-18-35(43(39(48)53-27-30-14-6-2-7-15-30)40(49)54-28-31-16-8-3-9-17-31)37(46)42-34(23-24-36(45)52-26-29-12-4-1-5-13-29)38(47)55-33-21-19-32(20-22-33)44(50)51/h1-9,12-17,19-22,34-35H,10-11,18,23-28,41H2,(H,42,46)/t34-,35-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate?
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate has a molecular weight of 754.79 g/mol, XLogP of 5.98, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate is sourced from PubChem (CID 99658351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).