N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide

C31H56N4O4S — CID 162658931

IUPACN-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H56N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-31(37)34-29(22-18-19-24-32)25-35(26-30(33)36)40(38,39)27-28-20-15-14-16-21-28/h14-16,20-21,29H,2-13,17-19,22-27,32H2,1H3,(H2,33,36)(H,34,37)/t29-/m0/s1
InChIKeyGAAGEZORRRUOOU-LJAQVGFWSA-N
MW580.88 g/mol
LogP5.40
Rot. Bonds26

About N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide

N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide (PubChem CID 162658931) has the molecular formula C31H56N4O4S and a molecular weight of 580.88 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide
PubChem CID162658931
Molecular FormulaC31H56N4O4S
Molecular Weight580.88 g/mol
Exact Mass580.40
IUPAC NameN-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H56N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-31(37)34-29(22-18-19-24-32)25-35(26-30(33)36)40(38,39)27-28-20-15-14-16-21-28/h14-16,20-21,29H,2-13,17-19,22-27,32H2,1H3,(H2,33,36)(H,34,37)/t29-/m0/s1
InChIKeyGAAGEZORRRUOOU-LJAQVGFWSA-N
XLogP5.40
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.88
LogP ≤ 55.40
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 N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide (CID 162658931) is N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
The InChIKey is GAAGEZORRRUOOU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H56N4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-31(37)34-29(22-18-19-24-32)25-35(26-30(33)36)40(38,39)27-28-20-15-14-16-21-28/h14-16,20-21,29H,2-13,17-19,22-27,32H2,1H3,(H2,33,36)(H,34,37)/t29-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide has a molecular weight of 580.88 g/mol, XLogP of 5.40, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]hexadecanamide is sourced from PubChem (CID 162658931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).