(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide

C21H37N3O4 — CID 18639396

IUPAC(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide
SMILESC=CC(=O)NC(=O)[C@H](CCCCNC(=O)CCCCC)NC(=O)CCCCC
InChIInChI=1S/C21H37N3O4/c1-4-7-9-14-19(26)22-16-12-11-13-17(21(28)24-18(25)6-3)23-20(27)15-10-8-5-2/h6,17H,3-5,7-16H2,1-2H3,(H,22,26)(H,23,27)(H,24,25,28)/t17-/m0/s1
InChIKeyXTPJSMOXOYJNQG-KRWDZBQOSA-N
MW395.54 g/mol
LogP2.75
Rot. Bonds16

About (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide

(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide (PubChem CID 18639396) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide.

Molecular Properties

Compound Name(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide
PubChem CID18639396
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide
SMILESC=CC(=O)NC(=O)[C@H](CCCCNC(=O)CCCCC)NC(=O)CCCCC
InChIInChI=1S/C21H37N3O4/c1-4-7-9-14-19(26)22-16-12-11-13-17(21(28)24-18(25)6-3)23-20(27)15-10-8-5-2/h6,17H,3-5,7-16H2,1-2H3,(H,22,26)(H,23,27)(H,24,25,28)/t17-/m0/s1
InChIKeyXTPJSMOXOYJNQG-KRWDZBQOSA-N
XLogP2.75
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide?
The IUPAC name of (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide (CID 18639396) is (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide.
What is the SMILES notation for (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide?
The canonical SMILES for (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide is C=CC(=O)NC(=O)[C@H](CCCCNC(=O)CCCCC)NC(=O)CCCCC.
What is the InChIKey of (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide?
The InChIKey is XTPJSMOXOYJNQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-4-7-9-14-19(26)22-16-12-11-13-17(21(28)24-18(25)6-3)23-20(27)15-10-8-5-2/h6,17H,3-5,7-16H2,1-2H3,(H,22,26)(H,23,27)(H,24,25,28)/t17-/m0/s1.
What are the key properties of (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide?
(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide has a molecular weight of 395.54 g/mol, XLogP of 2.75, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide is sourced from PubChem (CID 18639396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).