methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate

C35H52N4O6 — CID 143025503

IUPACmethyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)N(CC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
InChIInChI=1S/C35H52N4O6/c1-24(2)21-29(31(40)38-30(25(3)4)32(41)44-8)37-33(42)39(23-27-17-13-10-14-18-27)20-19-28(22-26-15-11-9-12-16-26)36-34(43)45-35(5,6)7/h9-18,24-25,28-30H,19-23H2,1-8H3,(H,36,43)(H,37,42)(H,38,40)/t28-,29+,30?/m1/s1
InChIKeyMVTDTHAYBKWPJD-RAVAVGQKSA-N
MW624.82 g/mol
LogP5.45
Rot. Bonds15

About methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate

methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 143025503) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID143025503
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Namemethyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)N(CC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C
InChIInChI=1S/C35H52N4O6/c1-24(2)21-29(31(40)38-30(25(3)4)32(41)44-8)37-33(42)39(23-27-17-13-10-14-18-27)20-19-28(22-26-15-11-9-12-16-26)36-34(43)45-35(5,6)7/h9-18,24-25,28-30H,19-23H2,1-8H3,(H,36,43)(H,37,42)(H,38,40)/t28-,29+,30?/m1/s1
InChIKeyMVTDTHAYBKWPJD-RAVAVGQKSA-N
XLogP5.45
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 22860942
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
methyl (2S)-2-[[(2S)-4-methyl-2-[[2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 13055284
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate (CID 143025503) is methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)N(CC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is MVTDTHAYBKWPJD-RAVAVGQKSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-24(2)21-29(31(40)38-30(25(3)4)32(41)44-8)37-33(42)39(23-27-17-13-10-14-18-27)20-19-28(22-26-15-11-9-12-16-26)36-34(43)45-35(5,6)7/h9-18,24-25,28-30H,19-23H2,1-8H3,(H,36,43)(H,37,42)(H,38,40)/t28-,29+,30?/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 624.82 g/mol, XLogP of 5.45, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[benzyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 143025503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).