N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide

C13H23N3O2S — CID 121280070

IUPACN-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide
SMILESNCCCC[C@H](NC(=O)C1CCCC1)C(=O)C(N)=S
InChIInChI=1S/C13H23N3O2S/c14-8-4-3-7-10(11(17)12(15)19)16-13(18)9-5-1-2-6-9/h9-10H,1-8,14H2,(H2,15,19)(H,16,18)/t10-/m0/s1
InChIKeyICIYWOPLJOYDKF-JTQLQIEISA-N
MW285.41 g/mol
LogP0.65
Rot. Bonds8

About N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide

N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide (PubChem CID 121280070) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide
PubChem CID121280070
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide
SMILESNCCCC[C@H](NC(=O)C1CCCC1)C(=O)C(N)=S
InChIInChI=1S/C13H23N3O2S/c14-8-4-3-7-10(11(17)12(15)19)16-13(18)9-5-1-2-6-9/h9-10H,1-8,14H2,(H2,15,19)(H,16,18)/t10-/m0/s1
InChIKeyICIYWOPLJOYDKF-JTQLQIEISA-N
XLogP0.65
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
N-[7-amino-1-(dimethyl-λ4-sulfanylidene)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 142307561
N-[6-amino-1-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]cyclopentanecarboxamide
CID 121266148
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347937
N-[7-amino-1-(2,6-difluoro-3-methylphenoxy)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 157151077
N-[(3S)-7-amino-1-(5-fluoro-6-oxopyrimidin-1-yl)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 134347880
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
N-[7-amino-1-(5-methyl-6-oxopyrimidin-1-yl)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 158713063
methyl 3-amino-2-(cyclohexanecarbonylamino)propanoate
CID 166727828
6-amino-2-(cyclopentylamino)hexanoic acid
CID 19080804
N-[(3S)-1-(2-methanethioylhydrazinyl)-1,2-dioxoheptan-3-yl]cyclohexanecarboxamide
CID 142188982
2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid
CID 54571492

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide (CID 121280070) is N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide is NCCCC[C@H](NC(=O)C1CCCC1)C(=O)C(N)=S.
What is the InChIKey of N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide?
The InChIKey is ICIYWOPLJOYDKF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O2S/c14-8-4-3-7-10(11(17)12(15)19)16-13(18)9-5-1-2-6-9/h9-10H,1-8,14H2,(H2,15,19)(H,16,18)/t10-/m0/s1.
What are the key properties of N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide?
N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide has a molecular weight of 285.41 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide is sourced from PubChem (CID 121280070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).