(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate

C32H40N4O4 — CID 176769001

IUPAC(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
SMILESCc1ccc(COC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C32H40N4O4/c1-23-15-17-26(18-16-23)22-40-32(39)29(36-31(38)28(34)21-25-12-6-3-7-13-25)14-8-9-19-35-30(37)27(33)20-24-10-4-2-5-11-24/h2-7,10-13,15-18,27-29H,8-9,14,19-22,33-34H2,1H3,(H,35,37)(H,36,38)/t27-,28-,29-/m0/s1
InChIKeyDCCVDEYJPJBXSZ-AWCRTANDSA-N
MW544.70 g/mol
LogP2.95
Rot. Bonds15

About (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate

(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate (PubChem CID 176769001) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
PubChem CID176769001
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate
SMILESCc1ccc(COC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C32H40N4O4/c1-23-15-17-26(18-16-23)22-40-32(39)29(36-31(38)28(34)21-25-12-6-3-7-13-25)14-8-9-19-35-30(37)27(33)20-24-10-4-2-5-11-24/h2-7,10-13,15-18,27-29H,8-9,14,19-22,33-34H2,1H3,(H,35,37)(H,36,38)/t27-,28-,29-/m0/s1
InChIKeyDCCVDEYJPJBXSZ-AWCRTANDSA-N
XLogP2.95
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate with MolForge

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Related Compounds

benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-amino-N-[2-(4-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119326873
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate (CID 176769001) is (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate is Cc1ccc(COC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
The InChIKey is DCCVDEYJPJBXSZ-AWCRTANDSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-23-15-17-26(18-16-23)22-40-32(39)29(36-31(38)28(34)21-25-12-6-3-7-13-25)14-8-9-19-35-30(37)27(33)20-24-10-4-2-5-11-24/h2-7,10-13,15-18,27-29H,8-9,14,19-22,33-34H2,1H3,(H,35,37)(H,36,38)/t27-,28-,29-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate?
(4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate has a molecular weight of 544.70 g/mol, XLogP of 2.95, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2,6-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoate is sourced from PubChem (CID 176769001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).