(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide

C29H32N6O3 — CID 91493677

IUPAC(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
SMILESNCCCC[C@H](NC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H32N6O3/c30-17-5-4-8-27(28(36)32-23-9-13-25(14-10-23)35-19-18-31-21-35)34-29(37)33-24-11-15-26(16-12-24)38-20-22-6-2-1-3-7-22/h1-3,6-7,9-16,18-19,21,27H,4-5,8,17,20,30H2,(H,32,36)(H2,33,34,37)/t27-/m0/s1
InChIKeyFTFZJAAASNXNTJ-MHZLTWQESA-N
MW512.61 g/mol
LogP4.71
Rot. Bonds12

About (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide

(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide (PubChem CID 91493677) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
PubChem CID91493677
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
SMILESNCCCC[C@H](NC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C29H32N6O3/c30-17-5-4-8-27(28(36)32-23-9-13-25(14-10-23)35-19-18-31-21-35)34-29(37)33-24-11-15-26(16-12-24)38-20-22-6-2-1-3-7-22/h1-3,6-7,9-16,18-19,21,27H,4-5,8,17,20,30H2,(H,32,36)(H2,33,34,37)/t27-/m0/s1
InChIKeyFTFZJAAASNXNTJ-MHZLTWQESA-N
XLogP4.71
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
CID 91429377
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
3-[(2-aminoacetyl)amino]-N-(4-methylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69230235
1-[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]imidazole
CID 132544165
2-(carbamoylamino)-4-methylsulfanyl-N-(4-phenylmethoxyphenyl)butanamide
CID 4781913
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide?
The IUPAC name of (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide (CID 91493677) is (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide is NCCCC[C@H](NC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide?
The InChIKey is FTFZJAAASNXNTJ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N6O3/c30-17-5-4-8-27(28(36)32-23-9-13-25(14-10-23)35-19-18-31-21-35)34-29(37)33-24-11-15-26(16-12-24)38-20-22-6-2-1-3-7-22/h1-3,6-7,9-16,18-19,21,27H,4-5,8,17,20,30H2,(H,32,36)(H2,33,34,37)/t27-/m0/s1.
What are the key properties of (2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide?
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide has a molecular weight of 512.61 g/mol, XLogP of 4.71, 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-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide is sourced from PubChem (CID 91493677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).