(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide

C27H31N5O5 — CID 91129944

IUPAC(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C27H31N5O5/c1-19-8-10-21(11-9-19)29-26(33)25(7-2-3-16-28)31-27(34)30-22-12-14-24(15-13-22)37-18-20-5-4-6-23(17-20)32(35)36/h4-6,8-15,17,25H,2-3,7,16,18,28H2,1H3,(H,29,33)(H2,30,31,34)/t25-/m0/s1
InChIKeyPGTZHRZFMMZFSA-VWLOTQADSA-N
MW505.58 g/mol
LogP4.74
Rot. Bonds12

About (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide

(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide (PubChem CID 91129944) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
PubChem CID91129944
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Name(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
SMILESCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C27H31N5O5/c1-19-8-10-21(11-9-19)29-26(33)25(7-2-3-16-28)31-27(34)30-22-12-14-24(15-13-22)37-18-20-5-4-6-23(17-20)32(35)36/h4-6,8-15,17,25H,2-3,7,16,18,28H2,1H3,(H,29,33)(H2,30,31,34)/t25-/m0/s1
InChIKeyPGTZHRZFMMZFSA-VWLOTQADSA-N
XLogP4.74
TPSA148.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
CID 91429377
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
3-[(2-aminoacetyl)amino]-N-(4-methylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69230235
2,6-difluoro-N-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoyl]benzamide
CID 3036753
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
(2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)hexanamide;hydrochloride
CID 14082457
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide?
The IUPAC name of (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide (CID 91129944) is (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide is Cc1ccc(NC(=O)[C@H](CCCCN)NC(=O)Nc2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide?
The InChIKey is PGTZHRZFMMZFSA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-19-8-10-21(11-9-19)29-26(33)25(7-2-3-16-28)31-27(34)30-22-12-14-24(15-13-22)37-18-20-5-4-6-23(17-20)32(35)36/h4-6,8-15,17,25H,2-3,7,16,18,28H2,1H3,(H,29,33)(H2,30,31,34)/t25-/m0/s1.
What are the key properties of (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide?
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide has a molecular weight of 505.58 g/mol, XLogP of 4.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide is sourced from PubChem (CID 91129944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).