(2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide

C17H34N4O — CID 11130715

IUPAC(2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide
SMILESCCCCNC(=O)[C@@H](N/C(N)=N/CC1CCCCC1)C(C)C
InChIInChI=1S/C17H34N4O/c1-4-5-11-19-16(22)15(13(2)3)21-17(18)20-12-14-9-7-6-8-10-14/h13-15H,4-12H2,1-3H3,(H,19,22)(H3,18,20,21)/t15-/m0/s1
InChIKeyGQYGARRLLUUYIK-HNNXBMFYSA-N
MW310.49 g/mol
LogP2.41
Rot. Bonds8

About (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide

(2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide (PubChem CID 11130715) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide
PubChem CID11130715
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC Name(2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide
SMILESCCCCNC(=O)[C@@H](N/C(N)=N/CC1CCCCC1)C(C)C
InChIInChI=1S/C17H34N4O/c1-4-5-11-19-16(22)15(13(2)3)21-17(18)20-12-14-9-7-6-8-10-14/h13-15H,4-12H2,1-3H3,(H,19,22)(H3,18,20,21)/t15-/m0/s1
InChIKeyGQYGARRLLUUYIK-HNNXBMFYSA-N
XLogP2.41
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide (CID 11130715) is (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide is CCCCNC(=O)[C@@H](N/C(N)=N/CC1CCCCC1)C(C)C.
What is the InChIKey of (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide?
The InChIKey is GQYGARRLLUUYIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-4-5-11-19-16(22)15(13(2)3)21-17(18)20-12-14-9-7-6-8-10-14/h13-15H,4-12H2,1-3H3,(H,19,22)(H3,18,20,21)/t15-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide?
(2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide has a molecular weight of 310.49 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[N'-(cyclohexylmethyl)carbamimidoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 11130715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).