N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide

C50H68N14O16S4 — CID 122194134

IUPACN-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C50H68N14O16S4/c51-81(73,74)39-9-1-35(2-10-39)47(69)59-25-21-55-43(65)17-29-63(30-18-44(66)56-22-26-60-48(70)36-3-11-40(12-4-36)82(52,75)76)33-34-64(31-19-45(67)57-23-27-61-49(71)37-5-13-41(14-6-37)83(53,77)78)32-20-46(68)58-24-28-62-50(72)38-7-15-42(16-8-38)84(54,79)80/h1-16H,17-34H2,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H2,51,73,74)(H2,52,75,76)(H2,53,77,78)(H2,54,79,80)
InChIKeyDANOAWUWHKYWRO-UHFFFAOYSA-N
MW1249.44 g/mol
LogP-4.07
Rot. Bonds35

About N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide

N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide (PubChem CID 122194134) has the molecular formula C50H68N14O16S4 and a molecular weight of 1249.44 g/mol. Its IUPAC name is N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide
PubChem CID122194134
Molecular FormulaC50H68N14O16S4
Molecular Weight1249.44 g/mol
Exact Mass1248.38
IUPAC NameN-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C50H68N14O16S4/c51-81(73,74)39-9-1-35(2-10-39)47(69)59-25-21-55-43(65)17-29-63(30-18-44(66)56-22-26-60-48(70)36-3-11-40(12-4-36)82(52,75)76)33-34-64(31-19-45(67)57-23-27-61-49(71)37-5-13-41(14-6-37)83(53,77)78)32-20-46(68)58-24-28-62-50(72)38-7-15-42(16-8-38)84(54,79)80/h1-16H,17-34H2,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H2,51,73,74)(H2,52,75,76)(H2,53,77,78)(H2,54,79,80)
InChIKeyDANOAWUWHKYWRO-UHFFFAOYSA-N
XLogP-4.07
TPSA479.92 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.44
LogP ≤ 5-4.07
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide with MolForge

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Related Compounds

N-(3-oxobutyl)-4-sulfamoylbenzamide
CID 23579196
N-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide
CID 2150
N-ethyl-4-sulfamoylbenzamide
CID 10242881
N-methylethanamine;N-propyl-4-sulfamoylbenzamide
CID 68599383
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
N-ethyl-4-sulfamoylbenzamide;N-methylmethanamine
CID 68596264
2-[[2-[[2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10325079
N-[2-oxo-2-(phosphanylmethylamino)ethyl]-4-sulfamoylbenzamide
CID 59991350
N-butylbutan-1-amine;N-propyl-4-sulfamoylbenzamide
CID 68610816
6-oxo-N-[5-[(4-sulfamoylbenzoyl)amino]pentyl]-1H-pyridine-3-carboxamide
CID 118335380
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
N-(2-bromoprop-2-enyl)-4-sulfamoylbenzamide
CID 47441752

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide (CID 122194134) is N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)NCCNC(=O)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCN(CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)CCC(=O)NCCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide?
The InChIKey is DANOAWUWHKYWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N14O16S4/c51-81(73,74)39-9-1-35(2-10-39)47(69)59-25-21-55-43(65)17-29-63(30-18-44(66)56-22-26-60-48(70)36-3-11-40(12-4-36)82(52,75)76)33-34-64(31-19-45(67)57-23-27-61-49(71)37-5-13-41(14-6-37)83(53,77)78)32-20-46(68)58-24-28-62-50(72)38-7-15-42(16-8-38)84(54,79)80/h1-16H,17-34H2,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H2,51,73,74)(H2,52,75,76)(H2,53,77,78)(H2,54,79,80).
What are the key properties of N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide?
N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide has a molecular weight of 1249.44 g/mol, XLogP of -4.07, 35 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[bis[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]ethyl-[3-oxo-3-[2-[(4-sulfamoylbenzoyl)amino]ethylamino]propyl]amino]propanoylamino]ethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 122194134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).