(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid

C42H61N3O9 — CID 159068150

IUPAC(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C42H61N3O9/c1-28(2)23-33(35(46)26-31(38(49)50)21-15-16-22-43-39(51)53-41(3,4)5)44-37(48)32(24-29-17-11-9-12-18-29)27-36(47)34(25-30-19-13-10-14-20-30)45-40(52)54-42(6,7)8/h9-14,17-20,28,31-34H,15-16,21-27H2,1-8H3,(H,43,51)(H,44,48)(H,45,52)(H,49,50)/t31-,32?,33+,34+/m0/s1
InChIKeyJZHVJVITDIMRKP-OPYMDSIVSA-N
MW751.96 g/mol
LogP6.83
Rot. Bonds21

About (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid

(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid (PubChem CID 159068150) has the molecular formula C42H61N3O9 and a molecular weight of 751.96 g/mol. Its IUPAC name is (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid.

Molecular Properties

Compound Name(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
PubChem CID159068150
Molecular FormulaC42H61N3O9
Molecular Weight751.96 g/mol
Exact Mass751.44
IUPAC Name(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C42H61N3O9/c1-28(2)23-33(35(46)26-31(38(49)50)21-15-16-22-43-39(51)53-41(3,4)5)44-37(48)32(24-29-17-11-9-12-18-29)27-36(47)34(25-30-19-13-10-14-20-30)45-40(52)54-42(6,7)8/h9-14,17-20,28,31-34H,15-16,21-27H2,1-8H3,(H,43,51)(H,44,48)(H,45,52)(H,49,50)/t31-,32?,33+,34+/m0/s1
InChIKeyJZHVJVITDIMRKP-OPYMDSIVSA-N
XLogP6.83
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.96
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid with MolForge

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Related Compounds

tert-butyl N-[6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 20739133
propan-2-yl 7-[(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 159089384
tert-butyl N-[(2R,5S)-5-benzyl-6-[[(4R,7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-piperidin-1-yl-7-azaspiro[3.5]nonane-7-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 161160553
(2R,5S)-5-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxo-6-phenylhexanoic acid
CID 158609147
tert-butyl N-[(5S,8R)-5-[2-acetyl-2-[[(1S)-1-phenylethyl]amino]-7-azaspiro[3.5]nonane-7-carbonyl]-8-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-10-methyl-7-oxoundecyl]carbamate
CID 158490084
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 118707030
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid?
The IUPAC name of (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid (CID 159068150) is (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid.
What is the SMILES notation for (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid?
The canonical SMILES for (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid is CC(C)C[C@@H](NC(=O)C(CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)C[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid?
The InChIKey is JZHVJVITDIMRKP-OPYMDSIVSA-N. The full InChI is InChI=1S/C42H61N3O9/c1-28(2)23-33(35(46)26-31(38(49)50)21-15-16-22-43-39(51)53-41(3,4)5)44-37(48)32(24-29-17-11-9-12-18-29)27-36(47)34(25-30-19-13-10-14-20-30)45-40(52)54-42(6,7)8/h9-14,17-20,28,31-34H,15-16,21-27H2,1-8H3,(H,43,51)(H,44,48)(H,45,52)(H,49,50)/t31-,32?,33+,34+/m0/s1.
What are the key properties of (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid?
(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid has a molecular weight of 751.96 g/mol, XLogP of 6.83, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid is sourced from PubChem (CID 159068150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).