(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide

C16H26N6O5 — CID 134398790

IUPAC(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide
SMILESCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H26N6O5/c1-9(2)13(21-22-11(23)6-7-12(22)24)15(26)20-10(14(25)18-3)5-4-8-19-16(17)27/h6-7,9-10,13,21H,4-5,8H2,1-3H3,(H,18,25)(H,20,26)(H3,17,19,27)/t10-,13-/m0/s1
InChIKeyPOOKTFGATZYDMO-GWCFXTLKSA-N
MW382.42 g/mol
LogP-1.88
Rot. Bonds10

About (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide (PubChem CID 134398790) has the molecular formula C16H26N6O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide
PubChem CID134398790
Molecular FormulaC16H26N6O5
Molecular Weight382.42 g/mol
Exact Mass382.20
IUPAC Name(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide
SMILESCNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NN1C(=O)C=CC1=O)C(C)C
InChIInChI=1S/C16H26N6O5/c1-9(2)13(21-22-11(23)6-7-12(22)24)15(26)20-10(14(25)18-3)5-4-8-19-16(17)27/h6-7,9-10,13,21H,4-5,8H2,1-3H3,(H,18,25)(H,20,26)(H3,17,19,27)/t10-,13-/m0/s1
InChIKeyPOOKTFGATZYDMO-GWCFXTLKSA-N
XLogP-1.88
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dihydrazinyl-1,5-dioxopentan-2-yl)-2-(2,5-dioxopyrrol-1-yl)acetamide
CID 23557834
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 60012424
N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]acetamide
CID 71294542
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 72621676
(E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-(2-methylpropanoylamino)propanoyl]amino]amino]-N-(3-methylbutyl)-4-oxobut-2-enamide
CID 89822846
(2R)-N-[(3R)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 121313360
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 121313374
(2R)-N-[(4R)-1-(carbamoylamino)-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 129198885
(2S)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 130377219
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 132147136
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[6-(2,5-dioxopyrrol-1-yl)-3-methylhexan-3-yl]amino]-3-methylbutanoyl]amino]-N-methylpentanamide
CID 134572232
N-[5-(carbamoylamino)pentan-2-yl]-2-formamido-3-methylbutanamide;ethane;formamide;1-pentylpyrrole-2,5-dione
CID 142561784

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide (CID 134398790) is (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide is CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NN1C(=O)C=CC1=O)C(C)C.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
The InChIKey is POOKTFGATZYDMO-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H26N6O5/c1-9(2)13(21-22-11(23)6-7-12(22)24)15(26)20-10(14(25)18-3)5-4-8-19-16(17)27/h6-7,9-10,13,21H,4-5,8H2,1-3H3,(H,18,25)(H,20,26)(H3,17,19,27)/t10-,13-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide?
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide has a molecular weight of 382.42 g/mol, XLogP of -1.88, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(2,5-dioxopyrrol-1-yl)amino]-3-methylbutanoyl]amino]-N-methylpentanamide is sourced from PubChem (CID 134398790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).