(2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide

C15H27FN6O3 — CID 154984624

IUPAC(2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide
SMILESNCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C15H27FN6O3/c16-8-12(23)10(4-3-6-20-15(18)19)21-14(25)11-5-1-2-7-22(11)13(24)9-17/h10-11H,1-9,17H2,(H,21,25)(H4,18,19,20)/t10-,11-/m0/s1
InChIKeyCNADZAYCBSPKBX-QWRGUYRKSA-N
MW358.42 g/mol
LogP-1.60
Rot. Bonds9

About (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide (PubChem CID 154984624) has the molecular formula C15H27FN6O3 and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide
PubChem CID154984624
Molecular FormulaC15H27FN6O3
Molecular Weight358.42 g/mol
Exact Mass358.21
IUPAC Name(2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide
SMILESNCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF
InChIInChI=1S/C15H27FN6O3/c16-8-12(23)10(4-3-6-20-15(18)19)21-14(25)11-5-1-2-7-22(11)13(24)9-17/h10-11H,1-9,17H2,(H,21,25)(H4,18,19,20)/t10-,11-/m0/s1
InChIKeyCNADZAYCBSPKBX-QWRGUYRKSA-N
XLogP-1.60
TPSA156.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide (CID 154984624) is (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide is NCC(=O)N1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CF.
What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
The InChIKey is CNADZAYCBSPKBX-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H27FN6O3/c16-8-12(23)10(4-3-6-20-15(18)19)21-14(25)11-5-1-2-7-22(11)13(24)9-17/h10-11H,1-9,17H2,(H,21,25)(H4,18,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide?
(2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide has a molecular weight of 358.42 g/mol, XLogP of -1.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoacetyl)-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 154984624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).