(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide

C30H53N7O9 — CID 134420868

IUPAC(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide
SMILESCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(CC(C)C)C1=O)C(C)C
InChIInChI=1S/C30H53N7O9/c1-19(2)17-21-18-25(40)37(29(21)43)12-8-23(38)33-11-14-46-16-15-45-13-9-24(39)36-26(20(3)4)28(42)35-22(27(41)32-5)7-6-10-34-30(31)44/h19-22,26H,6-18H2,1-5H3,(H,32,41)(H,33,38)(H,35,42)(H,36,39)(H3,31,34,44)/t21?,22-,26-/m0/s1
InChIKeyLCNIPEBPZXXWQF-PAGQWHICSA-N
MW655.79 g/mol
LogP-0.84
Rot. Bonds23

About (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide (PubChem CID 134420868) has the molecular formula C30H53N7O9 and a molecular weight of 655.79 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide
PubChem CID134420868
Molecular FormulaC30H53N7O9
Molecular Weight655.79 g/mol
Exact Mass655.39
IUPAC Name(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide
SMILESCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(CC(C)C)C1=O)C(C)C
InChIInChI=1S/C30H53N7O9/c1-19(2)17-21-18-25(40)37(29(21)43)12-8-23(38)33-11-14-46-16-15-45-13-9-24(39)36-26(20(3)4)28(42)35-22(27(41)32-5)7-6-10-34-30(31)44/h19-22,26H,6-18H2,1-5H3,(H,32,41)(H,33,38)(H,35,42)(H,36,39)(H3,31,34,44)/t21?,22-,26-/m0/s1
InChIKeyLCNIPEBPZXXWQF-PAGQWHICSA-N
XLogP-0.84
TPSA227.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide 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

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 178056500
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 134443436
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 177216836
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-[[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]acetyl]amino]butanamide
CID 59184901
2-[[2-[3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
CID 169185203
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoic acid
CID 170724310
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]butanoyl]amino]-N-[2-oxo-2-(3-oxobutylamino)ethyl]pentanamide
CID 178093760
2-acetamido-6-amino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide;ethane
CID 168924871
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 76625187
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 142800854

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide?
The IUPAC name of (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide (CID 134420868) is (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide is CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(CC(C)C)C1=O)C(C)C.
What is the InChIKey of (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide?
The InChIKey is LCNIPEBPZXXWQF-PAGQWHICSA-N. The full InChI is InChI=1S/C30H53N7O9/c1-19(2)17-21-18-25(40)37(29(21)43)12-8-23(38)33-11-14-46-16-15-45-13-9-24(39)36-26(20(3)4)28(42)35-22(27(41)32-5)7-6-10-34-30(31)44/h19-22,26H,6-18H2,1-5H3,(H,32,41)(H,33,38)(H,35,42)(H,36,39)(H3,31,34,44)/t21?,22-,26-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide?
(2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide has a molecular weight of 655.79 g/mol, XLogP of -0.84, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-N-methyl-2-[[(2S)-3-methyl-2-[3-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanamide is sourced from PubChem (CID 134420868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).