(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide

C27H32N4O3 — CID 90970724

IUPAC(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
SMILESCc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)Nc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C27H32N4O3/c1-20-13-15-22(16-14-20)29-26(32)25(12-5-6-17-28)31-27(33)30-23-10-7-11-24(18-23)34-19-21-8-3-2-4-9-21/h2-4,7-11,13-16,18,25H,5-6,12,17,19,28H2,1H3,(H,29,32)(H2,30,31,33)/t25-/m1/s1
InChIKeyGFCJGMKOPWANIK-RUZDIDTESA-N
MW460.58 g/mol
LogP4.83
Rot. Bonds11

About (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide

(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide (PubChem CID 90970724) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
PubChem CID90970724
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
SMILESCc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)Nc2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C27H32N4O3/c1-20-13-15-22(16-14-20)29-26(32)25(12-5-6-17-28)31-27(33)30-23-10-7-11-24(18-23)34-19-21-8-3-2-4-9-21/h2-4,7-11,13-16,18,25H,5-6,12,17,19,28H2,1H3,(H,29,32)(H2,30,31,33)/t25-/m1/s1
InChIKeyGFCJGMKOPWANIK-RUZDIDTESA-N
XLogP4.83
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanoic acid
CID 69167382
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
(2S)-6-amino-N-(4-methylphenyl)-2-[[4-[(3-nitrophenyl)methoxy]phenyl]carbamoylamino]hexanamide
CID 91129944
(2S)-6-amino-2-[[4-[(2-fluorophenyl)methoxy]phenyl]carbamoylamino]-N-(4-methylphenyl)hexanamide
CID 91429377
3-[(2-aminoacetyl)amino]-N-(4-methylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69230235
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69109708
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide?
The IUPAC name of (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide (CID 90970724) is (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide?
The canonical SMILES for (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide is Cc1ccc(NC(=O)[C@@H](CCCCN)NC(=O)Nc2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide?
The InChIKey is GFCJGMKOPWANIK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N4O3/c1-20-13-15-22(16-14-20)29-26(32)25(12-5-6-17-28)31-27(33)30-23-10-7-11-24(18-23)34-19-21-8-3-2-4-9-21/h2-4,7-11,13-16,18,25H,5-6,12,17,19,28H2,1H3,(H,29,32)(H2,30,31,33)/t25-/m1/s1.
What are the key properties of (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide?
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide has a molecular weight of 460.58 g/mol, XLogP of 4.83, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide is sourced from PubChem (CID 90970724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).