[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate

C36H54N4O5 — CID 167691462

IUPAC[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)C(C)C)cc1
InChIInChI=1S/C36H54N4O5/c1-26(2)14-8-5-6-11-18-33(41)39-32(24-28-15-9-7-10-16-28)35(43)40-31(17-12-13-23-37)34(42)38-30-21-19-29(20-22-30)25-45-36(44)27(3)4/h7,9-10,15-16,19-22,26-27,31-32H,5-6,8,11-14,17-18,23-25,37H2,1-4H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32-/m0/s1
InChIKeyWZXYBVMJYLKVFR-ACHIHNKUSA-N
MW622.85 g/mol
LogP5.66
Rot. Bonds21

About [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 167691462) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID167691462
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Name[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCC(C)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)C(C)C)cc1
InChIInChI=1S/C36H54N4O5/c1-26(2)14-8-5-6-11-18-33(41)39-32(24-28-15-9-7-10-16-28)35(43)40-31(17-12-13-23-37)34(42)38-30-21-19-29(20-22-30)25-45-36(44)27(3)4/h7,9-10,15-16,19-22,26-27,31-32H,5-6,8,11-14,17-18,23-25,37H2,1-4H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32-/m0/s1
InChIKeyWZXYBVMJYLKVFR-ACHIHNKUSA-N
XLogP5.66
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 55.66
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

[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
CID 144894754
[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
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
CID 10951210
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 118288433
[4-[[(2S)-6-amino-1-[[(2S)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]phenyl]methyl propanoate
CID 71248375
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
(2S)-6-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 174056301

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 167691462) is [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)C(C)C)cc1.
What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is WZXYBVMJYLKVFR-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-26(2)14-8-5-6-11-18-33(41)39-32(24-28-15-9-7-10-16-28)35(43)40-31(17-12-13-23-37)34(42)38-30-21-19-29(20-22-30)25-45-36(44)27(3)4/h7,9-10,15-16,19-22,26-27,31-32H,5-6,8,11-14,17-18,23-25,37H2,1-4H3,(H,38,42)(H,39,41)(H,40,43)/t31-,32-/m0/s1.
What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 622.85 g/mol, XLogP of 5.66, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-amino-2-[[(2S)-2-(8-methylnonanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 167691462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).