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

C46H79N7O7S2 — CID 162645534

IUPACN-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=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/C46H79N7O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-45(55)50-42(29-21-23-32-47)35-53(62(59,60)39-41-27-18-15-19-28-41)37-46(56)51-43(30-22-24-33-48)34-52(36-44(49)54)61(57,58)38-40-25-16-14-17-26-40/h14-19,25-28,42-43H,2-13,20-24,29-39,47-48H2,1H3,(H2,49,54)(H,50,55)(H,51,56)/t42-,43-/m0/s1
InChIKeyOVYVHTWQUGGHQR-MJPWBCPGSA-N
MW906.31 g/mol
LogP5.84
Rot. Bonds38

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

N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide (PubChem CID 162645534) has the molecular formula C46H79N7O7S2 and a molecular weight of 906.31 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide
PubChem CID162645534
Molecular FormulaC46H79N7O7S2
Molecular Weight906.31 g/mol
Exact Mass905.55
IUPAC NameN-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=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/C46H79N7O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-45(55)50-42(29-21-23-32-47)35-53(62(59,60)39-41-27-18-15-19-28-41)37-46(56)51-43(30-22-24-33-48)34-52(36-44(49)54)61(57,58)38-40-25-16-14-17-26-40/h14-19,25-28,42-43H,2-13,20-24,29-39,47-48H2,1H3,(H2,49,54)(H,50,55)(H,51,56)/t42-,43-/m0/s1
InChIKeyOVYVHTWQUGGHQR-MJPWBCPGSA-N
XLogP5.84
TPSA228.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.31
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
The IUPAC name of N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide (CID 162645534) is N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=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-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
The InChIKey is OVYVHTWQUGGHQR-MJPWBCPGSA-N. The full InChI is InChI=1S/C46H79N7O7S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-45(55)50-42(29-21-23-32-47)35-53(62(59,60)39-41-27-18-15-19-28-41)37-46(56)51-43(30-22-24-33-48)34-52(36-44(49)54)61(57,58)38-40-25-16-14-17-26-40/h14-19,25-28,42-43H,2-13,20-24,29-39,47-48H2,1H3,(H2,49,54)(H,50,55)(H,51,56)/t42-,43-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide?
N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide has a molecular weight of 906.31 g/mol, XLogP of 5.84, 38 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-2-oxoethyl]-benzylsulfonylamino]hexan-2-yl]hexadecanamide is sourced from PubChem (CID 162645534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).