1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide

C16H27N3O4 — CID 155589956

IUPAC1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide
SMILESCC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)CCC1
InChIInChI=1S/C16H27N3O4/c1-10(2)13(21)12(6-4-9-18-15(17)23)19-14(22)16(11(3)20)7-5-8-16/h10,12H,4-9H2,1-3H3,(H,19,22)(H3,17,18,23)
InChIKeyZGVGUKCCBDNJNB-UHFFFAOYSA-N
MW325.41 g/mol
LogP0.90
Rot. Bonds9

About 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide

1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide (PubChem CID 155589956) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide
PubChem CID155589956
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide
SMILESCC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)CCC1
InChIInChI=1S/C16H27N3O4/c1-10(2)13(21)12(6-4-9-18-15(17)23)19-14(22)16(11(3)20)7-5-8-16/h10,12H,4-9H2,1-3H3,(H,19,22)(H3,17,18,23)
InChIKeyZGVGUKCCBDNJNB-UHFFFAOYSA-N
XLogP0.90
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
(2R)-N-[(4R)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 154980071
ethyl 1-[[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 123529053
(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
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
(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-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-(3H-inden-1-yl)-2-(propan-2-ylamino)propanamide
CID 165015963
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide (CID 155589956) is 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide is CC(=O)C1(C(=O)NC(CCCNC(N)=O)C(=O)C(C)C)CCC1.
What is the InChIKey of 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide?
The InChIKey is ZGVGUKCCBDNJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-10(2)13(21)12(6-4-9-18-15(17)23)19-14(22)16(11(3)20)7-5-8-16/h10,12H,4-9H2,1-3H3,(H,19,22)(H3,17,18,23).
What are the key properties of 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide?
1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 155589956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).