5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide

C15H31N5O3S — CID 146434367

IUPAC5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
SMILESCSNC(C(=O)NC(CCCNC(N)=O)C(=O)NC(C)C)C(C)C
InChIInChI=1S/C15H31N5O3S/c1-9(2)12(20-24-5)14(22)19-11(13(21)18-10(3)4)7-6-8-17-15(16)23/h9-12,20H,6-8H2,1-5H3,(H,18,21)(H,19,22)(H3,16,17,23)
InChIKeyFFXMIULQTHEUGA-UHFFFAOYSA-N
MW361.51 g/mol
LogP0.34
Rot. Bonds11

About 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide

5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide (PubChem CID 146434367) has the molecular formula C15H31N5O3S and a molecular weight of 361.51 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
PubChem CID146434367
Molecular FormulaC15H31N5O3S
Molecular Weight361.51 g/mol
Exact Mass361.21
IUPAC Name5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
SMILESCSNC(C(=O)NC(CCCNC(N)=O)C(=O)NC(C)C)C(C)C
InChIInChI=1S/C15H31N5O3S/c1-9(2)12(20-24-5)14(22)19-11(13(21)18-10(3)4)7-6-8-17-15(16)23/h9-12,20H,6-8H2,1-5H3,(H,18,21)(H,19,22)(H3,16,17,23)
InChIKeyFFXMIULQTHEUGA-UHFFFAOYSA-N
XLogP0.34
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-[[(2S)-2-(methylsulfanylamino)-3-(propan-2-ylamino)propanoyl]amino]butanamide
CID 155453295
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid
CID 175691981
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide;ethane
CID 178154485
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
(2S)-N-tert-butyl-5-(carbamoylamino)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]pentanamide
CID 170038657
N-[1-(carbamoylamino)-5-oxooctan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 178033897
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
tert-butyl (2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoate
CID 129302870

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide?
The IUPAC name of 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide (CID 146434367) is 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide.
What is the SMILES notation for 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide?
The canonical SMILES for 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide is CSNC(C(=O)NC(CCCNC(N)=O)C(=O)NC(C)C)C(C)C.
What is the InChIKey of 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide?
The InChIKey is FFXMIULQTHEUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O3S/c1-9(2)12(20-24-5)14(22)19-11(13(21)18-10(3)4)7-6-8-17-15(16)23/h9-12,20H,6-8H2,1-5H3,(H,18,21)(H,19,22)(H3,16,17,23).
What are the key properties of 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide?
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide has a molecular weight of 361.51 g/mol, XLogP of 0.34, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide is sourced from PubChem (CID 146434367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).