(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate

C36H57N7O10 — CID 58760913

IUPAC(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate
SMILESCCCC(NC(=O)CC)C(NC(=O)CC)C(=O)NCCCCC(NC(=O)C(NC(=O)CC)C(CCC)NC(=O)CC)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H57N7O10/c1-7-15-25(38-28(44)9-3)32(41-30(46)11-5)34(48)37-22-14-13-17-27(36(50)53-24-20-18-23(19-21-24)43(51)52)40-35(49)33(42-31(47)12-6)26(16-8-2)39-29(45)10-4/h18-21,25-27,32-33H,7-17,22H2,1-6H3,(H,37,48)(H,38,44)(H,39,45)(H,40,49)(H,41,46)(H,42,47)
InChIKeyGJOSONUKGHXVRO-UHFFFAOYSA-N
MW747.89 g/mol
LogP2.45
Rot. Bonds25

About (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate

(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate (PubChem CID 58760913) has the molecular formula C36H57N7O10 and a molecular weight of 747.89 g/mol. Its IUPAC name is (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate
PubChem CID58760913
Molecular FormulaC36H57N7O10
Molecular Weight747.89 g/mol
Exact Mass747.42
IUPAC Name(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate
SMILESCCCC(NC(=O)CC)C(NC(=O)CC)C(=O)NCCCCC(NC(=O)C(NC(=O)CC)C(CCC)NC(=O)CC)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C36H57N7O10/c1-7-15-25(38-28(44)9-3)32(41-30(46)11-5)34(48)37-22-14-13-17-27(36(50)53-24-20-18-23(19-21-24)43(51)52)40-35(49)33(42-31(47)12-6)26(16-8-2)39-29(45)10-4/h18-21,25-27,32-33H,7-17,22H2,1-6H3,(H,37,48)(H,38,44)(H,39,45)(H,40,49)(H,41,46)(H,42,47)
InChIKeyGJOSONUKGHXVRO-UHFFFAOYSA-N
XLogP2.45
TPSA244.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate with MolForge

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Related Compounds

dichloromethane;(4-nitrophenyl) 2,3-bis(propanoylamino)hexanoate
CID 91173474
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 131716970
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide
CID 71524227
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate?
The IUPAC name of (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate (CID 58760913) is (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate.
What is the SMILES notation for (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate?
The canonical SMILES for (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate is CCCC(NC(=O)CC)C(NC(=O)CC)C(=O)NCCCCC(NC(=O)C(NC(=O)CC)C(CCC)NC(=O)CC)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate?
The InChIKey is GJOSONUKGHXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N7O10/c1-7-15-25(38-28(44)9-3)32(41-30(46)11-5)34(48)37-22-14-13-17-27(36(50)53-24-20-18-23(19-21-24)43(51)52)40-35(49)33(42-31(47)12-6)26(16-8-2)39-29(45)10-4/h18-21,25-27,32-33H,7-17,22H2,1-6H3,(H,37,48)(H,38,44)(H,39,45)(H,40,49)(H,41,46)(H,42,47).
What are the key properties of (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate?
(4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate has a molecular weight of 747.89 g/mol, XLogP of 2.45, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2,6-bis[2,3-bis(propanoylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 58760913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).