(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide

C20H33N3O2 — CID 10641410

IUPAC(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide
SMILESCCCC[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCC)C(=O)NC
InChIInChI=1S/C20H33N3O2/c1-4-6-13-17(22-15-16-11-9-8-10-12-16)20(25)23-18(14-7-5-2)19(24)21-3/h8-12,17-18,22H,4-7,13-15H2,1-3H3,(H,21,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyDKRKYZNMPBCNEY-ROUUACIJSA-N
MW347.50 g/mol
LogP2.76
Rot. Bonds12

About (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide

(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 10641410) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide
PubChem CID10641410
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide
SMILESCCCC[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCC)C(=O)NC
InChIInChI=1S/C20H33N3O2/c1-4-6-13-17(22-15-16-11-9-8-10-12-16)20(25)23-18(14-7-5-2)19(24)21-3/h8-12,17-18,22H,4-7,13-15H2,1-3H3,(H,21,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyDKRKYZNMPBCNEY-ROUUACIJSA-N
XLogP2.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide?
The IUPAC name of (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide (CID 10641410) is (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide is CCCC[C@H](NCc1ccccc1)C(=O)N[C@@H](CCCC)C(=O)NC.
What is the InChIKey of (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide?
The InChIKey is DKRKYZNMPBCNEY-ROUUACIJSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-4-6-13-17(22-15-16-11-9-8-10-12-16)20(25)23-18(14-7-5-2)19(24)21-3/h8-12,17-18,22H,4-7,13-15H2,1-3H3,(H,21,24)(H,23,25)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide?
(2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 347.50 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-N-[(2S)-1-(methylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 10641410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).