cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide

C17H30N4O — CID 69202934

IUPACcis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](CNn1cccc1)NC(=O)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C17H30N4O/c1-13(2)11-14(12-19-21-9-5-6-10-21)20-17(22)15-7-3-4-8-16(15)18/h5-6,9-10,13-16,19H,3-4,7-8,11-12,18H2,1-2H3,(H,20,22)/t14-,15+,16-/m0/s1
InChIKeyWGVTWSFKRRLIFQ-XHSDSOJGSA-N
MW306.45 g/mol
LogP2.08
Rot. Bonds7

About cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide

cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide (PubChem CID 69202934) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide
PubChem CID69202934
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Namecis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide
SMILESCC(C)C[C@@H](CNn1cccc1)NC(=O)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C17H30N4O/c1-13(2)11-14(12-19-21-9-5-6-10-21)20-17(22)15-7-3-4-8-16(15)18/h5-6,9-10,13-16,19H,3-4,7-8,11-12,18H2,1-2H3,(H,20,22)/t14-,15+,16-/m0/s1
InChIKeyWGVTWSFKRRLIFQ-XHSDSOJGSA-N
XLogP2.08
TPSA72.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide (CID 69202934) is cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide is CC(C)C[C@@H](CNn1cccc1)NC(=O)[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is WGVTWSFKRRLIFQ-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H30N4O/c1-13(2)11-14(12-19-21-9-5-6-10-21)20-17(22)15-7-3-4-8-16(15)18/h5-6,9-10,13-16,19H,3-4,7-8,11-12,18H2,1-2H3,(H,20,22)/t14-,15+,16-/m0/s1.
What are the key properties of cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide?
cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 306.45 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-amino-N-[(2S)-4-methyl-1-(pyrrol-1-ylamino)pentan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 69202934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).