N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride

C47H63ClN8O8S — CID 45264972

About N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride

N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride (PubChem CID 45264972) has the molecular formula C47H63ClN8O8S and a molecular weight of 935.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride
• PubChem CID: 45264972
• Molecular Formula: C47H63ClN8O8S
• Molecular Weight: 935.59 g/mol
• Exact Mass: 934.42
• IUPAC Name: N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride
• SMILES: Cl.NC(N)=NCCC[C@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C47H62N8O8S.ClH/c48-47(49)51-28-17-27-39(43(58)54-40(32-33-18-7-5-8-19-33)41(56)44(59)50-29-30-52-64(62,63)35-22-9-6-10-23-35)53-42(57)36(34-20-12-13-21-34)24-11-3-1-2-4-16-31-55-45(60)37-25-14-15-26-38(37)46(55)61;/h5-10,14-15,18-19,22-23,25-26,34,36,39-40,52H,1-4,11-13,16-17,20-21,24,27-32H2,(H,50,59)(H,53,57)(H,54,58)(H4,48,49,51);1H/t36?,39-,40-;/m0./s1
• InChIKey: CTCHGRUDGTWTCL-ZLABGONNSA-N
• XLogP: 4.17
• TPSA: 252.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?

The IUPAC name of N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride (CID 45264972) is N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride is Cl.NC(N)=NCCC[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)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?

The InChIKey is CTCHGRUDGTWTCL-ZLABGONNSA-N. The full InChI is InChI=1S/C47H62N8O8S.ClH/c48-47(49)51-28-17-27-39(43(58)54-40(32-33-18-7-5-8-19-33)41(56)44(59)50-29-30-52-64(62,63)35-22-9-6-10-23-35)53-42(57)36(34-20-12-13-21-34)24-11-3-1-2-4-16-31-55-45(60)37-25-14-15-26-38(37)46(55)61;/h5-10,14-15,18-19,22-23,25-26,34,36,39-40,52H,1-4,11-13,16-17,20-21,24,27-32H2,(H,50,59)(H,53,57)(H,54,58)(H4,48,49,51);1H/t36?,39-,40-;/m0./s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride?

N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride has a molecular weight of 935.59 g/mol, XLogP of 4.17, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-[2-(benzenesulfonamido)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-cyclopentyl-10-(1,3-dioxoisoindol-2-yl)decanamide;hydrochloride is sourced from PubChem (CID 45264972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).