(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate

C61H74N6O8 — CID 90722719

About (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate

(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 90722719) has the molecular formula C61H74N6O8 and a molecular weight of 1019.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
• PubChem CID: 90722719
• Molecular Formula: C61H74N6O8
• Molecular Weight: 1019.30 g/mol
• Exact Mass: 1018.56
• IUPAC Name: (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate
• SMILES: CC.CC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.CCc1ccc(NC(=O)[C@H](CCCCNC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C34H45N5O5.C25H23NO3.C2H6/c1-3-25-16-18-27(19-17-25)36-33(43)28(14-9-10-22-35-2)38-34(44)29(24-26-12-6-4-7-13-26)37-30(40)15-8-5-11-23-39-31(41)20-21-32(39)42;1-17(27)24(15-18-9-3-2-4-10-18)26-25(28)29-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23;1-2/h4,6-7,12-13,16-21,28-29,35H,3,5,8-11,14-15,22-24H2,1-2H3,(H,36,43)(H,37,40)(H,38,44);2-14,23-24H,15-16H2,1H3,(H,26,28);1-2H3/t28-,29-;24-;/m00./s1
• InChIKey: FNKWITQAYPAQHT-BERXBDPJSA-N
• XLogP: 9.03
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.30
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?

The IUPAC name of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate (CID 90722719) is (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate is CC.CC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.CCc1ccc(NC(=O)[C@H](CCCCNC)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?

The InChIKey is FNKWITQAYPAQHT-BERXBDPJSA-N. The full InChI is InChI=1S/C34H45N5O5.C25H23NO3.C2H6/c1-3-25-16-18-27(19-17-25)36-33(43)28(14-9-10-22-35-2)38-34(44)29(24-26-12-6-4-7-13-26)37-30(40)15-8-5-11-23-39-31(41)20-21-32(39)42;1-17(27)24(15-18-9-3-2-4-10-18)26-25(28)29-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23;1-2/h4,6-7,12-13,16-21,28-29,35H,3,5,8-11,14-15,22-24H2,1-2H3,(H,36,43)(H,37,40)(H,38,44);2-14,23-24H,15-16H2,1H3,(H,26,28);1-2H3/t28-,29-;24-;/m00./s1.

What are the key properties of (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate?

(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 1019.30 g/mol, XLogP of 9.03, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-N-(4-ethylphenyl)-6-(methylamino)hexanamide;ethane;9H-fluoren-9-ylmethyl N-[(2S)-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 90722719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).