(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one

C15H29N3O2 — CID 155062592

IUPAC(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one
SMILESC=C(C[C@H](NC)C(C)=O)NCCCC[C@H](NC)C(C)=O
InChIInChI=1S/C15H29N3O2/c1-11(10-15(17-5)13(3)20)18-9-7-6-8-14(16-4)12(2)19/h14-18H,1,6-10H2,2-5H3/t14-,15-/m0/s1
InChIKeyNDFVYNFVCMVWCQ-GJZGRUSLSA-N
MW283.42 g/mol
LogP1.00
Rot. Bonds12

About (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one

(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one (PubChem CID 155062592) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one
PubChem CID155062592
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one
SMILESC=C(C[C@H](NC)C(C)=O)NCCCC[C@H](NC)C(C)=O
InChIInChI=1S/C15H29N3O2/c1-11(10-15(17-5)13(3)20)18-9-7-6-8-14(16-4)12(2)19/h14-18H,1,6-10H2,2-5H3/t14-,15-/m0/s1
InChIKeyNDFVYNFVCMVWCQ-GJZGRUSLSA-N
XLogP1.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one?
The IUPAC name of (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one (CID 155062592) is (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one?
The canonical SMILES for (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one is C=C(C[C@H](NC)C(C)=O)NCCCC[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one?
The InChIKey is NDFVYNFVCMVWCQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-11(10-15(17-5)13(3)20)18-9-7-6-8-14(16-4)12(2)19/h14-18H,1,6-10H2,2-5H3/t14-,15-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one?
(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one has a molecular weight of 283.42 g/mol, XLogP of 1.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one is sourced from PubChem (CID 155062592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).