(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide

C29H54N6O7 — CID 10100085

IUPAC(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(C)C)C(C)C)C(N)=O
InChIInChI=1S/C29H54N6O7/c1-10-17(8)25(26(31)39)35-29(42)24(16(6)7)34-27(40)19(15(4)5)12-22(37)20(11-14(2)3)33-28(41)21(13-23(30)38)32-18(9)36/h14-17,19-22,24-25,37H,10-13H2,1-9H3,(H2,30,38)(H2,31,39)(H,32,36)(H,33,41)(H,34,40)(H,35,42)/t17?,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyMCJBTBSFWDODNW-XUVLABHYSA-N
MW598.79 g/mol
LogP0.08
Rot. Bonds19

About (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide

(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide (PubChem CID 10100085) has the molecular formula C29H54N6O7 and a molecular weight of 598.79 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide
PubChem CID10100085
Molecular FormulaC29H54N6O7
Molecular Weight598.79 g/mol
Exact Mass598.41
IUPAC Name(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(C)C)C(C)C)C(N)=O
InChIInChI=1S/C29H54N6O7/c1-10-17(8)25(26(31)39)35-29(42)24(16(6)7)34-27(40)19(15(4)5)12-22(37)20(11-14(2)3)33-28(41)21(13-23(30)38)32-18(9)36/h14-17,19-22,24-25,37H,10-13H2,1-9H3,(H2,30,38)(H2,31,39)(H,32,36)(H,33,41)(H,34,40)(H,35,42)/t17?,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyMCJBTBSFWDODNW-XUVLABHYSA-N
XLogP0.08
TPSA222.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 50.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22703632
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-[[(2S)-1-[[4-amino-1-[[(2R)-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10033149
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
(4S)-4-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 118711532
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041700
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041698
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11072918
ethyl (3R,4R)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 56845744
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18744746
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 71522866
(5S)-5-acetamido-N'-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]-2-hydroxyhexanediamide
CID 135189841
(2S)-2-[[(2S)-5-amino-2-[[(3S,4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 56671665

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide (CID 10100085) is (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide is CCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(C)C)C(C)C)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide?
The InChIKey is MCJBTBSFWDODNW-XUVLABHYSA-N. The full InChI is InChI=1S/C29H54N6O7/c1-10-17(8)25(26(31)39)35-29(42)24(16(6)7)34-27(40)19(15(4)5)12-22(37)20(11-14(2)3)33-28(41)21(13-23(30)38)32-18(9)36/h14-17,19-22,24-25,37H,10-13H2,1-9H3,(H2,30,38)(H2,31,39)(H,32,36)(H,33,41)(H,34,40)(H,35,42)/t17?,19-,20-,21-,22-,24-,25-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide?
(2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide has a molecular weight of 598.79 g/mol, XLogP of 0.08, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(4S,5S,7S)-7-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]butanediamide is sourced from PubChem (CID 10100085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).