benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

C34H49N3O7 — CID 123810124

IUPACbenzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCC(C)C(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C34H49N3O7/c1-8-23(4)30(31(40)37-29(22(2)3)32(41)43-21-25-17-13-10-14-18-25)36-28(39)20-27(38)26(19-24-15-11-9-12-16-24)35-33(42)44-34(5,6)7/h9-18,22-23,26-27,29-30,38H,8,19-21H2,1-7H3,(H,35,42)(H,36,39)(H,37,40)
InChIKeyBGRLOVSVIURMCZ-UHFFFAOYSA-N
MW611.78 g/mol
LogP4.29
Rot. Bonds15

About benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 123810124) has the molecular formula C34H49N3O7 and a molecular weight of 611.78 g/mol. Its IUPAC name is benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID123810124
Molecular FormulaC34H49N3O7
Molecular Weight611.78 g/mol
Exact Mass611.36
IUPAC Namebenzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCC(C)C(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C34H49N3O7/c1-8-23(4)30(31(40)37-29(22(2)3)32(41)43-21-25-17-13-10-14-18-25)36-28(39)20-27(38)26(19-24-15-11-9-12-16-24)35-33(42)44-34(5,6)7/h9-18,22-23,26-27,29-30,38H,8,19-21H2,1-7H3,(H,35,42)(H,36,39)(H,37,40)
InChIKeyBGRLOVSVIURMCZ-UHFFFAOYSA-N
XLogP4.29
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.78
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
3-methyl-2-[[(2S,3S)-3-methyl-2-[[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoic acid
CID 122447464
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-(4-phenylbutanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 126714867
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride
CID 159504165
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 73058337
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 129035635
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
CID 155899138
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155899140
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate (CID 123810124) is benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is CCC(C)C(NC(=O)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is BGRLOVSVIURMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O7/c1-8-23(4)30(31(40)37-29(22(2)3)32(41)43-21-25-17-13-10-14-18-25)36-28(39)20-27(38)26(19-24-15-11-9-12-16-24)35-33(42)44-34(5,6)7/h9-18,22-23,26-27,29-30,38H,8,19-21H2,1-7H3,(H,35,42)(H,36,39)(H,37,40).
What are the key properties of benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate?
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 611.78 g/mol, XLogP of 4.29, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 123810124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).