(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid

C29H44N4O8 — CID 11801291

IUPAC(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
SMILESCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C29H44N4O8/c1-8-20(24(34)27(37)31-21(28(38)39)14-16(2)3)30-25(35)22(17(4)5)32-26(36)23(18(6)7)33-29(40)41-15-19-12-10-9-11-13-19/h9-13,16-18,20-23H,8,14-15H2,1-7H3,(H,30,35)(H,31,37)(H,32,36)(H,33,40)(H,38,39)/t20?,21-,22+,23+/m1/s1
InChIKeyZUECGPWZIQHOFL-WAPNKYRCSA-N
MW576.69 g/mol
LogP2.16
Rot. Bonds16

About (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid (PubChem CID 11801291) has the molecular formula C29H44N4O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
PubChem CID11801291
Molecular FormulaC29H44N4O8
Molecular Weight576.69 g/mol
Exact Mass576.32
IUPAC Name(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid
SMILESCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C29H44N4O8/c1-8-20(24(34)27(37)31-21(28(38)39)14-16(2)3)30-25(35)22(17(4)5)32-26(36)23(18(6)7)33-29(40)41-15-19-12-10-9-11-13-19/h9-13,16-18,20-23H,8,14-15H2,1-7H3,(H,30,35)(H,31,37)(H,32,36)(H,33,40)(H,38,39)/t20?,21-,22+,23+/m1/s1
InChIKeyZUECGPWZIQHOFL-WAPNKYRCSA-N
XLogP2.16
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid with MolForge

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Related Compounds

methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 22807282
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 10461620
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
benzyl (2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2S)-2-[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]oxy-3-phenylpropanoyl]oxypentanoyl]amino]pentanoate
CID 10700542
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid (CID 11801291) is (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid is CCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(=O)C(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid?
The InChIKey is ZUECGPWZIQHOFL-WAPNKYRCSA-N. The full InChI is InChI=1S/C29H44N4O8/c1-8-20(24(34)27(37)31-21(28(38)39)14-16(2)3)30-25(35)22(17(4)5)32-26(36)23(18(6)7)33-29(40)41-15-19-12-10-9-11-13-19/h9-13,16-18,20-23H,8,14-15H2,1-7H3,(H,30,35)(H,31,37)(H,32,36)(H,33,40)(H,38,39)/t20?,21-,22+,23+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid has a molecular weight of 576.69 g/mol, XLogP of 2.16, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[3-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-2-oxopentanoyl]amino]pentanoic acid is sourced from PubChem (CID 11801291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).