N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide

C48H65N5O8S — CID 20698663

IUPACN-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide
SMILESCCCCCC(NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)NC(Cc1ccccc1)C(O)C(=O)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C48H65N5O8S/c1-2-3-10-30-41(45(56)52-42(34-35-21-11-8-12-22-35)43(54)46(57)49-31-32-50-62(60,61)37-25-13-9-14-26-37)51-44(55)38(36-23-16-17-24-36)27-15-6-4-5-7-20-33-53-47(58)39-28-18-19-29-40(39)48(53)59/h8-9,11-14,18-19,21-22,25-26,28-29,36,38,41-43,50,54H,2-7,10,15-17,20,23-24,27,30-34H2,1H3,(H,49,57)(H,51,55)(H,52,56)
InChIKeyVMCVIYATJQVKSW-UHFFFAOYSA-N
MW872.14 g/mol
LogP6.07
Rot. Bonds27

About N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide

N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide (PubChem CID 20698663) has the molecular formula C48H65N5O8S and a molecular weight of 872.14 g/mol. Its IUPAC name is N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide.

Molecular Properties

Compound NameN-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide
PubChem CID20698663
Molecular FormulaC48H65N5O8S
Molecular Weight872.14 g/mol
Exact Mass871.46
IUPAC NameN-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide
SMILESCCCCCC(NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)NC(Cc1ccccc1)C(O)C(=O)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C48H65N5O8S/c1-2-3-10-30-41(45(56)52-42(34-35-21-11-8-12-22-35)43(54)46(57)49-31-32-50-62(60,61)37-25-13-9-14-26-37)51-44(55)38(36-23-16-17-24-36)27-15-6-4-5-7-20-33-53-47(58)39-28-18-19-29-40(39)48(53)59/h8-9,11-14,18-19,21-22,25-26,28-29,36,38,41-43,50,54H,2-7,10,15-17,20,23-24,27,30-34H2,1H3,(H,49,57)(H,51,55)(H,52,56)
InChIKeyVMCVIYATJQVKSW-UHFFFAOYSA-N
XLogP6.07
TPSA191.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.14
LogP ≤ 56.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide?
The IUPAC name of N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide (CID 20698663) is N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide.
What is the SMILES notation for N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide?
The canonical SMILES for N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide is CCCCCC(NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)NC(Cc1ccccc1)C(O)C(=O)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide?
The InChIKey is VMCVIYATJQVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N5O8S/c1-2-3-10-30-41(45(56)52-42(34-35-21-11-8-12-22-35)43(54)46(57)49-31-32-50-62(60,61)37-25-13-9-14-26-37)51-44(55)38(36-23-16-17-24-36)27-15-6-4-5-7-20-33-53-47(58)39-28-18-19-29-40(39)48(53)59/h8-9,11-14,18-19,21-22,25-26,28-29,36,38,41-43,50,54H,2-7,10,15-17,20,23-24,27,30-34H2,1H3,(H,49,57)(H,51,55)(H,52,56).
What are the key properties of N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide?
N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide has a molecular weight of 872.14 g/mol, XLogP of 6.07, 27 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-(benzenesulfonamido)ethylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxoheptan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide is sourced from PubChem (CID 20698663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).