N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide

C16H30N4O3 — CID 138590920

IUPACN-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)C(N)=O
InChIInChI=1S/C16H30N4O3/c1-10(2)9-13(14(18)21)20-16(23)12(5-3-4-8-17)19-15(22)11-6-7-11/h10-13H,3-9,17H2,1-2H3,(H2,18,21)(H,19,22)(H,20,23)/t12-,13-/m0/s1
InChIKeyLMHUZCNVAFIBGR-STQMWFEESA-N
MW326.44 g/mol
LogP0.03
Rot. Bonds11

About N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide

N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide (PubChem CID 138590920) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide
PubChem CID138590920
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC NameN-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)C(N)=O
InChIInChI=1S/C16H30N4O3/c1-10(2)9-13(14(18)21)20-16(23)12(5-3-4-8-17)19-15(22)11-6-7-11/h10-13H,3-9,17H2,1-2H3,(H2,18,21)(H,19,22)(H,20,23)/t12-,13-/m0/s1
InChIKeyLMHUZCNVAFIBGR-STQMWFEESA-N
XLogP0.03
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.03
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide (CID 138590920) is N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)C1CC1)C(N)=O.
What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide?
The InChIKey is LMHUZCNVAFIBGR-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N4O3/c1-10(2)9-13(14(18)21)20-16(23)12(5-3-4-8-17)19-15(22)11-6-7-11/h10-13H,3-9,17H2,1-2H3,(H2,18,21)(H,19,22)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide?
N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide has a molecular weight of 326.44 g/mol, XLogP of 0.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138590920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).