(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide

C17H34N4O3 — CID 154980071

IUPAC(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
SMILESCC(C)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C17H34N4O3/c1-10(2)14(20-12(5)6)16(23)21-13(15(22)11(3)4)8-7-9-19-17(18)24/h10-14,20H,7-9H2,1-6H3,(H,21,23)(H3,18,19,24)/t13-,14-/m1/s1
InChIKeyIRJAGUHBNGGNDK-ZIAGYGMSSA-N
MW342.48 g/mol
LogP1.17
Rot. Bonds11

About (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide

(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide (PubChem CID 154980071) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
PubChem CID154980071
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Name(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
SMILESCC(C)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C
InChIInChI=1S/C17H34N4O3/c1-10(2)14(20-12(5)6)16(23)21-13(15(22)11(3)4)8-7-9-19-17(18)24/h10-14,20H,7-9H2,1-6H3,(H,21,23)(H3,18,19,24)/t13-,14-/m1/s1
InChIKeyIRJAGUHBNGGNDK-ZIAGYGMSSA-N
XLogP1.17
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-(propan-2-ylamino)butanamide;ethane
CID 178154485
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-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(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
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanamide
CID 142599415
2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 168924864
5-(carbamoylamino)-2-[[3-methyl-2-(methylsulfanylamino)butanoyl]amino]-N-propan-2-ylpentanamide
CID 146434367
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide?
The IUPAC name of (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide (CID 154980071) is (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide.
What is the SMILES notation for (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide?
The canonical SMILES for (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide is CC(C)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)C(C)C)C(C)C.
What is the InChIKey of (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide?
The InChIKey is IRJAGUHBNGGNDK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H34N4O3/c1-10(2)14(20-12(5)6)16(23)21-13(15(22)11(3)4)8-7-9-19-17(18)24/h10-14,20H,7-9H2,1-6H3,(H,21,23)(H3,18,19,24)/t13-,14-/m1/s1.
What are the key properties of (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide?
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide has a molecular weight of 342.48 g/mol, XLogP of 1.17, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide is sourced from PubChem (CID 154980071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).