(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

C29H41N7O10 — CID 163255324

IUPAC(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1
InChIInChI=1S/C29H41N7O10/c1-17(2)25(35-21(37)7-4-8-24(40)46-36-22(38)13-14-23(36)39)27(42)34-20(6-5-15-32-28(30)43)26(41)33-19-11-9-18(10-12-19)16-45-29(44)31-3/h9-12,17,20,25H,4-8,13-16H2,1-3H3,(H,31,44)(H,33,41)(H,34,42)(H,35,37)(H3,30,32,43)/t20-,25-/m0/s1
InChIKeyAWFRIYMMGQUCHS-CPJSRVTESA-N
MW647.69 g/mol
LogP0.33
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 163255324) has the molecular formula C29H41N7O10 and a molecular weight of 647.69 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
PubChem CID163255324
Molecular FormulaC29H41N7O10
Molecular Weight647.69 g/mol
Exact Mass647.29
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
SMILESCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1
InChIInChI=1S/C29H41N7O10/c1-17(2)25(35-21(37)7-4-8-24(40)46-36-22(38)13-14-23(36)39)27(42)34-20(6-5-15-32-28(30)43)26(41)33-19-11-9-18(10-12-19)16-45-29(44)31-3/h9-12,17,20,25H,4-8,13-16H2,1-3H3,(H,31,44)(H,33,41)(H,34,42)(H,35,37)(H3,30,32,43)/t20-,25-/m0/s1
InChIKeyAWFRIYMMGQUCHS-CPJSRVTESA-N
XLogP0.33
TPSA244.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate 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

(2,5-dioxopyrrolidin-1-yl) 8-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 88538642
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
CID 174100537
CID 174100537
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate;[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 163846973
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
[4-[[(2S)-5-(carbamoylamino)-2-methylpentanoyl]amino]phenyl]methyl N-methylcarbamate
CID 139354555
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 163255324) is (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?
The InChIKey is AWFRIYMMGQUCHS-CPJSRVTESA-N. The full InChI is InChI=1S/C29H41N7O10/c1-17(2)25(35-21(37)7-4-8-24(40)46-36-22(38)13-14-23(36)39)27(42)34-20(6-5-15-32-28(30)43)26(41)33-19-11-9-18(10-12-19)16-45-29(44)31-3/h9-12,17,20,25H,4-8,13-16H2,1-3H3,(H,31,44)(H,33,41)(H,34,42)(H,35,37)(H3,30,32,43)/t20-,25-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate?
(2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 647.69 g/mol, XLogP of 0.33, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 163255324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).