(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid

C29H48N4O9 — CID 159386934

IUPAC(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)C[C@@H](CC(=O)CNC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)CCC(=O)[C@H]1C[C@H](O)CN1)CC(C)C)C(=O)O
InChIInChI=1S/C29H48N4O9/c1-16(2)9-18(28(40)32-15-20(34)11-19(29(41)42)10-17(3)4)12-25(37)22(5-7-26(30)38)33-27(39)8-6-24(36)23-13-21(35)14-31-23/h16-19,21-23,31,35H,5-15H2,1-4H3,(H2,30,38)(H,32,40)(H,33,39)(H,41,42)/t18-,19-,21-,22+,23+/m0/s1
InChIKeyLLPPYEAMFNMSJO-PXVQWCDCSA-N
MW596.72 g/mol
LogP0.25
Rot. Bonds21

About (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid

(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid (PubChem CID 159386934) has the molecular formula C29H48N4O9 and a molecular weight of 596.72 g/mol. Its IUPAC name is (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
PubChem CID159386934
Molecular FormulaC29H48N4O9
Molecular Weight596.72 g/mol
Exact Mass596.34
IUPAC Name(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(C)C[C@@H](CC(=O)CNC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)CCC(=O)[C@H]1C[C@H](O)CN1)CC(C)C)C(=O)O
InChIInChI=1S/C29H48N4O9/c1-16(2)9-18(28(40)32-15-20(34)11-19(29(41)42)10-17(3)4)12-25(37)22(5-7-26(30)38)33-27(39)8-6-24(36)23-13-21(35)14-31-23/h16-19,21-23,31,35H,5-15H2,1-4H3,(H2,30,38)(H,32,40)(H,33,39)(H,41,42)/t18-,19-,21-,22+,23+/m0/s1
InChIKeyLLPPYEAMFNMSJO-PXVQWCDCSA-N
XLogP0.25
TPSA222.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid with MolForge

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Related Compounds

(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159386935
(2R)-4-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoic acid
CID 159837233
(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid
CID 158813494
(2R,5S)-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-N-[(4R)-6-methyl-4-[[(2S)-6-[(2S)-2-[(3R)-3-methyl-4-oxopentanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-2-oxoheptyl]-2-(2-methylpropyl)-4-oxooctanediamide
CID 158846917
(4R)-4-acetyl-6-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-6-oxohexanoic acid
CID 161031421
(2R,5S)-N-[(4R)-4-[[(2S)-6-[(2S)-2-[(3R)-3-acetyl-5-methylhexanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-6-methyl-2-oxoheptyl]-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4-oxooctanediamide;(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid;bis((2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-oxohexanoic acid)
CID 160881517
(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
CID 157471684
(2R)-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-2-(2-methylpropyl)-4,8-dioxo-5-[[4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoyl]amino]octanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]heptanoic acid
CID 158813493
(3S,6S)-9-amino-3-[[(4S,7R)-7-[[(2S)-6-[(2S)-2-[(3R)-3-carboxyoctanoyl]pyrrolidin-1-yl]-3,6-dioxohexan-2-yl]carbamoyl]-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-6-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-5,9-dioxononanoic acid
CID 162012195
(2R)-6-amino-2-[2-[(2S)-1-[(5S)-5-[[(2R)-5-[[(2R,5S)-8-amino-5-[[4-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-4,8-dioxo-2-(2-oxopropyl)octanoyl]-methylamino]-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]pyrrolidin-2-yl]-2-oxoethyl]hexanoic acid
CID 160543279
2-[[2-[[5-amino-2-[[2-[[(4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 146561151
(2S)-5-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 146616400

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid (CID 159386934) is (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid is CC(C)C[C@@H](CC(=O)CNC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)CCC(=O)[C@H]1C[C@H](O)CN1)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid?
The InChIKey is LLPPYEAMFNMSJO-PXVQWCDCSA-N. The full InChI is InChI=1S/C29H48N4O9/c1-16(2)9-18(28(40)32-15-20(34)11-19(29(41)42)10-17(3)4)12-25(37)22(5-7-26(30)38)33-27(39)8-6-24(36)23-13-21(35)14-31-23/h16-19,21-23,31,35H,5-15H2,1-4H3,(H2,30,38)(H,32,40)(H,33,39)(H,41,42)/t18-,19-,21-,22+,23+/m0/s1.
What are the key properties of (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid?
(2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid has a molecular weight of 596.72 g/mol, XLogP of 0.25, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S,5R)-8-amino-5-[[4-[(2R,4S)-4-hydroxypyrrolidin-2-yl]-4-oxobutanoyl]amino]-2-(2-methylpropyl)-4,8-dioxooctanoyl]amino]-2-(2-methylpropyl)-4-oxopentanoic acid is sourced from PubChem (CID 159386934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).