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]tetradecanamide

C50H87N9O8S2 — CID 162660140

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]tetradecanamide
SMILESCCCCCCCCCCCCCC(=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/C50H87N9O8S2/c1-2-3-4-5-6-7-8-9-10-11-18-32-48(61)57-46(31-21-24-35-53)50(63)56-45(30-20-23-34-52)37-59(69(66,67)41-43-27-16-13-17-28-43)39-49(62)55-44(29-19-22-33-51)36-58(38-47(54)60)68(64,65)40-42-25-14-12-15-26-42/h12-17,25-28,44-46H,2-11,18-24,29-41,51-53H2,1H3,(H2,54,60)(H,55,62)(H,56,63)(H,57,61)/t44-,45-,46-/m0/s1
InChIKeyMATMQGYNBQVQQP-LCALOIESSA-N
MW1006.43 g/mol
LogP4.68
Rot. Bonds42

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]tetradecanamide

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]tetradecanamide (PubChem CID 162660140) has the molecular formula C50H87N9O8S2 and a molecular weight of 1006.43 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]tetradecanamide.

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]tetradecanamide
PubChem CID162660140
Molecular FormulaC50H87N9O8S2
Molecular Weight1006.43 g/mol
Exact Mass1005.61
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]tetradecanamide
SMILESCCCCCCCCCCCCCC(=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/C50H87N9O8S2/c1-2-3-4-5-6-7-8-9-10-11-18-32-48(61)57-46(31-21-24-35-53)50(63)56-45(30-20-23-34-52)37-59(69(66,67)41-43-27-16-13-17-28-43)39-49(62)55-44(29-19-22-33-51)36-58(38-47(54)60)68(64,65)40-42-25-14-12-15-26-42/h12-17,25-28,44-46H,2-11,18-24,29-41,51-53H2,1H3,(H2,54,60)(H,55,62)(H,56,63)(H,57,61)/t44-,45-,46-/m0/s1
InChIKeyMATMQGYNBQVQQP-LCALOIESSA-N
XLogP4.68
TPSA283.21 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.43
LogP ≤ 54.68
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]tetradecanamide 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]tetradecanamide?
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]tetradecanamide (CID 162660140) 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]tetradecanamide.
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]tetradecanamide?
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]tetradecanamide is CCCCCCCCCCCCCC(=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]tetradecanamide?
The InChIKey is MATMQGYNBQVQQP-LCALOIESSA-N. The full InChI is InChI=1S/C50H87N9O8S2/c1-2-3-4-5-6-7-8-9-10-11-18-32-48(61)57-46(31-21-24-35-53)50(63)56-45(30-20-23-34-52)37-59(69(66,67)41-43-27-16-13-17-28-43)39-49(62)55-44(29-19-22-33-51)36-58(38-47(54)60)68(64,65)40-42-25-14-12-15-26-42/h12-17,25-28,44-46H,2-11,18-24,29-41,51-53H2,1H3,(H2,54,60)(H,55,62)(H,56,63)(H,57,61)/t44-,45-,46-/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]tetradecanamide?
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]tetradecanamide has a molecular weight of 1006.43 g/mol, XLogP of 4.68, 42 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]tetradecanamide is sourced from PubChem (CID 162660140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).