(2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide

C37H70N6O4S — CID 162658820

IUPAC(2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C37H70N6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-29-41-36(44)31-43(48(46,47)32-33-23-16-15-17-24-33)30-34(25-18-20-27-38)42-37(45)35(40)26-19-21-28-39/h15-17,23-24,34-35H,2-14,18-22,25-32,38-40H2,1H3,(H,41,44)(H,42,45)/t34-,35-/m0/s1
InChIKeyJKLXJAFAASMJOG-PXLJZGITSA-N
MW695.07 g/mol
LogP5.49
Rot. Bonds32

About (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide (PubChem CID 162658820) has the molecular formula C37H70N6O4S and a molecular weight of 695.07 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide
PubChem CID162658820
Molecular FormulaC37H70N6O4S
Molecular Weight695.07 g/mol
Exact Mass694.52
IUPAC Name(2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C37H70N6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-29-41-36(44)31-43(48(46,47)32-33-23-16-15-17-24-33)30-34(25-18-20-27-38)42-37(45)35(40)26-19-21-28-39/h15-17,23-24,34-35H,2-14,18-22,25-32,38-40H2,1H3,(H,41,44)(H,42,45)/t34-,35-/m0/s1
InChIKeyJKLXJAFAASMJOG-PXLJZGITSA-N
XLogP5.49
TPSA173.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.07
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide (CID 162658820) is (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide is CCCCCCCCCCCCCCCCNC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide?
The InChIKey is JKLXJAFAASMJOG-PXLJZGITSA-N. The full InChI is InChI=1S/C37H70N6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-29-41-36(44)31-43(48(46,47)32-33-23-16-15-17-24-33)30-34(25-18-20-27-38)42-37(45)35(40)26-19-21-28-39/h15-17,23-24,34-35H,2-14,18-22,25-32,38-40H2,1H3,(H,41,44)(H,42,45)/t34-,35-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide has a molecular weight of 695.07 g/mol, XLogP of 5.49, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-6-amino-1-[benzylsulfonyl-[2-(hexadecylamino)-2-oxoethyl]amino]hexan-2-yl]hexanamide is sourced from PubChem (CID 162658820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).