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

C52H91N9O8S2 — CID 162645590

IUPACN-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C52H91N9O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-34-50(63)59-48(33-23-26-37-55)52(65)58-47(32-22-25-36-54)39-61(71(68,69)43-45-29-18-15-19-30-45)41-51(64)57-46(31-21-24-35-53)38-60(40-49(56)62)70(66,67)42-44-27-16-14-17-28-44/h14-19,27-30,46-48H,2-13,20-26,31-43,53-55H2,1H3,(H2,56,62)(H,57,64)(H,58,65)(H,59,63)/t46-,47-,48-/m0/s1
InChIKeyGWKXWRUEZGZVTM-QQVWZEJNSA-N
MW1034.49 g/mol
LogP5.46
Rot. Bonds44

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

N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide (PubChem CID 162645590) has the molecular formula C52H91N9O8S2 and a molecular weight of 1034.49 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
PubChem CID162645590
Molecular FormulaC52H91N9O8S2
Molecular Weight1034.49 g/mol
Exact Mass1033.64
IUPAC NameN-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C52H91N9O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-34-50(63)59-48(33-23-26-37-55)52(65)58-47(32-22-25-36-54)39-61(71(68,69)43-45-29-18-15-19-30-45)41-51(64)57-46(31-21-24-35-53)38-60(40-49(56)62)70(66,67)42-44-27-16-14-17-28-44/h14-19,27-30,46-48H,2-13,20-26,31-43,53-55H2,1H3,(H2,56,62)(H,57,64)(H,58,65)(H,59,63)/t46-,47-,48-/m0/s1
InChIKeyGWKXWRUEZGZVTM-QQVWZEJNSA-N
XLogP5.46
TPSA283.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.49
LogP ≤ 55.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide (CID 162645590) is N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
The InChIKey is GWKXWRUEZGZVTM-QQVWZEJNSA-N. The full InChI is InChI=1S/C52H91N9O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-34-50(63)59-48(33-23-26-37-55)52(65)58-47(32-22-25-36-54)39-61(71(68,69)43-45-29-18-15-19-30-45)41-51(64)57-46(31-21-24-35-53)38-60(40-49(56)62)70(66,67)42-44-27-16-14-17-28-44/h14-19,27-30,46-48H,2-13,20-26,31-43,53-55H2,1H3,(H2,56,62)(H,57,64)(H,58,65)(H,59,63)/t46-,47-,48-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide?
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide has a molecular weight of 1034.49 g/mol, XLogP of 5.46, 44 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 162645590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).