benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate

C46H64N4O7 — CID 18611910

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H64N4O7/c1-33(2)27-38(30-42(51)39(47)28-34-17-7-3-8-18-34)43(52)49-40(25-15-16-26-48-46(55)57-32-37-23-13-6-14-24-37)44(53)50-41(29-35-19-9-4-10-20-35)45(54)56-31-36-21-11-5-12-22-36/h4-6,9-14,19-24,33-34,38-42,51H,3,7-8,15-18,25-32,47H2,1-2H3,(H,48,55)(H,49,52)(H,50,53)/t38-,39+,40+,41+,42+/m1/s1
InChIKeyWENBZRKNPFJLON-MYOVRCHLSA-N
MW785.04 g/mol
LogP6.75
Rot. Bonds23

About benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate (PubChem CID 18611910) has the molecular formula C46H64N4O7 and a molecular weight of 785.04 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
PubChem CID18611910
Molecular FormulaC46H64N4O7
Molecular Weight785.04 g/mol
Exact Mass784.48
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C46H64N4O7/c1-33(2)27-38(30-42(51)39(47)28-34-17-7-3-8-18-34)43(52)49-40(25-15-16-26-48-46(55)57-32-37-23-13-6-14-24-37)44(53)50-41(29-35-19-9-4-10-20-35)45(54)56-31-36-21-11-5-12-22-36/h4-6,9-14,19-24,33-34,38-42,51H,3,7-8,15-18,25-32,47H2,1-2H3,(H,48,55)(H,49,52)(H,50,53)/t38-,39+,40+,41+,42+/m1/s1
InChIKeyWENBZRKNPFJLON-MYOVRCHLSA-N
XLogP6.75
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.04
LogP ≤ 56.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-2-benzyl-6-cyclohexyl-4-hydroxyhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70047603
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-(cyclohexanecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707031
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(3S)-3-amino-4-cyclopentylbutyl]carbamate
CID 141177853
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate (CID 18611910) is benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate is CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
The InChIKey is WENBZRKNPFJLON-MYOVRCHLSA-N. The full InChI is InChI=1S/C46H64N4O7/c1-33(2)27-38(30-42(51)39(47)28-34-17-7-3-8-18-34)43(52)49-40(25-15-16-26-48-46(55)57-32-37-23-13-6-14-24-37)44(53)50-41(29-35-19-9-4-10-20-35)45(54)56-31-36-21-11-5-12-22-36/h4-6,9-14,19-24,33-34,38-42,51H,3,7-8,15-18,25-32,47H2,1-2H3,(H,48,55)(H,49,52)(H,50,53)/t38-,39+,40+,41+,42+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate?
benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate has a molecular weight of 785.04 g/mol, XLogP of 6.75, 23 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18611910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).