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

C31H56N6O5S — CID 162674780

IUPACN-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H56N6O5S/c1-2-3-4-5-6-7-11-20-30(39)36-28(19-13-15-22-33)31(40)35-27(18-12-14-21-32)23-37(24-29(34)38)43(41,42)25-26-16-9-8-10-17-26/h8-10,16-17,27-28H,2-7,11-15,18-25,32-33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t27-,28-/m0/s1
InChIKeyUVZHCLLRPXPUDT-NSOVKSMOSA-N
MW624.89 g/mol
LogP2.67
Rot. Bonds26

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

N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide (PubChem CID 162674780) has the molecular formula C31H56N6O5S and a molecular weight of 624.89 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide
PubChem CID162674780
Molecular FormulaC31H56N6O5S
Molecular Weight624.89 g/mol
Exact Mass624.40
IUPAC NameN-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide
SMILESCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H56N6O5S/c1-2-3-4-5-6-7-11-20-30(39)36-28(19-13-15-22-33)31(40)35-27(18-12-14-21-32)23-37(24-29(34)38)43(41,42)25-26-16-9-8-10-17-26/h8-10,16-17,27-28H,2-7,11-15,18-25,32-33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t27-,28-/m0/s1
InChIKeyUVZHCLLRPXPUDT-NSOVKSMOSA-N
XLogP2.67
TPSA190.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.89
LogP ≤ 52.67
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 N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide?
The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide (CID 162674780) is N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)CN(CC(N)=O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide?
The InChIKey is UVZHCLLRPXPUDT-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H56N6O5S/c1-2-3-4-5-6-7-11-20-30(39)36-28(19-13-15-22-33)31(40)35-27(18-12-14-21-32)23-37(24-29(34)38)43(41,42)25-26-16-9-8-10-17-26/h8-10,16-17,27-28H,2-7,11-15,18-25,32-33H2,1H3,(H2,34,38)(H,35,40)(H,36,39)/t27-,28-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide?
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide has a molecular weight of 624.89 g/mol, XLogP of 2.67, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-benzylsulfonylamino]hexan-2-yl]amino]-1-oxohexan-2-yl]decanamide is sourced from PubChem (CID 162674780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).