N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride

C47H63ClN6O8S — CID 45261015

IUPACN-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C47H62N6O8S.ClH/c48-29-17-16-28-40(44(56)52-41(33-34-19-7-5-8-20-34)42(54)45(57)49-30-31-50-62(60,61)36-23-9-6-10-24-36)51-43(55)37(35-21-12-13-22-35)25-11-3-1-2-4-18-32-53-46(58)38-26-14-15-27-39(38)47(53)59;/h5-10,14-15,19-20,23-24,26-27,35,37,40-41,50H,1-4,11-13,16-18,21-22,25,28-33,48H2,(H,49,57)(H,51,55)(H,52,56);1H/t37?,40-,41-;/m0./s1
InChIKeyUTQRYTOVGFCITM-ORVCGGPXSA-N
MW907.57 g/mol
LogP5.25
Rot. Bonds27

About N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride

N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride (PubChem CID 45261015) has the molecular formula C47H63ClN6O8S and a molecular weight of 907.57 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride
PubChem CID45261015
Molecular FormulaC47H63ClN6O8S
Molecular Weight907.57 g/mol
Exact Mass906.41
IUPAC NameN-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride
SMILESCl.NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C47H62N6O8S.ClH/c48-29-17-16-28-40(44(56)52-41(33-34-19-7-5-8-20-34)42(54)45(57)49-30-31-50-62(60,61)36-23-9-6-10-24-36)51-43(55)37(35-21-12-13-22-35)25-11-3-1-2-4-18-32-53-46(58)38-26-14-15-27-39(38)47(53)59;/h5-10,14-15,19-20,23-24,26-27,35,37,40-41,50H,1-4,11-13,16-18,21-22,25,28-33,48H2,(H,49,57)(H,51,55)(H,52,56);1H/t37?,40-,41-;/m0./s1
InChIKeyUTQRYTOVGFCITM-ORVCGGPXSA-N
XLogP5.25
TPSA213.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.57
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?
The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride (CID 45261015) is N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?
The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride is Cl.NCCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?
The InChIKey is UTQRYTOVGFCITM-ORVCGGPXSA-N. The full InChI is InChI=1S/C47H62N6O8S.ClH/c48-29-17-16-28-40(44(56)52-41(33-34-19-7-5-8-20-34)42(54)45(57)49-30-31-50-62(60,61)36-23-9-6-10-24-36)51-43(55)37(35-21-12-13-22-35)25-11-3-1-2-4-18-32-53-46(58)38-26-14-15-27-39(38)47(53)59;/h5-10,14-15,19-20,23-24,26-27,35,37,40-41,50H,1-4,11-13,16-18,21-22,25,28-33,48H2,(H,49,57)(H,51,55)(H,52,56);1H/t37?,40-,41-;/m0./s1.
What are the key properties of N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?
N-[(2S)-6-amino-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride has a molecular weight of 907.57 g/mol, XLogP of 5.25, 27 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-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxohexan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride is sourced from PubChem (CID 45261015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).