(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate

C24H40ClN3O3 — CID 18654679

IUPAC(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C24H40ClN3O3/c1-3-5-11-17-28(18-12-6-4-2)23(29)22(15-9-10-16-26)27-24(30)31-19-20-13-7-8-14-21(20)25/h7-8,13-14,22H,3-6,9-12,15-19,26H2,1-2H3,(H,27,30)/t22-/m1/s1
InChIKeyDYLXALVHXHDCQH-JOCHJYFZSA-N
MW454.06 g/mol
LogP5.27
Rot. Bonds16

About (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate

(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 18654679) has the molecular formula C24H40ClN3O3 and a molecular weight of 454.06 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate
PubChem CID18654679
Molecular FormulaC24H40ClN3O3
Molecular Weight454.06 g/mol
Exact Mass453.28
IUPAC Name(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1Cl
InChIInChI=1S/C24H40ClN3O3/c1-3-5-11-17-28(18-12-6-4-2)23(29)22(15-9-10-16-26)27-24(30)31-19-20-13-7-8-14-21(20)25/h7-8,13-14,22H,3-6,9-12,15-19,26H2,1-2H3,(H,27,30)/t22-/m1/s1
InChIKeyDYLXALVHXHDCQH-JOCHJYFZSA-N
XLogP5.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.06
LogP ≤ 55.27
H-Bond Donors ≤ 52
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 (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate (CID 18654679) is (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate is CCCCCN(CCCCC)C(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is DYLXALVHXHDCQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H40ClN3O3/c1-3-5-11-17-28(18-12-6-4-2)23(29)22(15-9-10-16-26)27-24(30)31-19-20-13-7-8-14-21(20)25/h7-8,13-14,22H,3-6,9-12,15-19,26H2,1-2H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate?
(2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 454.06 g/mol, XLogP of 5.27, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[(2R)-6-amino-1-(dipentylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 18654679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).