9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C96H112N14O14S2 — CID 58208736

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 58208736) has the molecular formula C96H112N14O14S2 and a molecular weight of 1750.17 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 58208736
• Molecular Formula: C96H112N14O14S2
• Molecular Weight: 1750.17 g/mol
• Exact Mass: 1748.79
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)OCC4c5ccccc5-c5ccccc54)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1
• InChI: InChI=1S/C96H112N14O14S2/c1-7-27-79(112)99-92-102-81(61-29-11-9-12-30-61)88(125-92)104-86(116)76-41-25-51-109(76)90(118)73(55-78(111)58(3)106(5)95(121)123-56-74-69-37-19-15-33-65(69)66-34-16-20-38-70(66)74)60-43-45-64(46-44-60)85(115)97-49-23-24-50-98-94(120)108-53-47-63(48-54-108)83(101-84(114)59(4)107(6)96(122)124-57-75-71-39-21-17-35-67(71)68-36-18-22-40-72(68)75)91(119)110-52-26-42-77(110)87(117)105-89-82(62-31-13-10-14-32-62)103-93(126-89)100-80(113)28-8-2/h9-22,29-40,58-60,63-64,73-77,83H,7-8,23-28,41-57H2,1-6H3,(H,97,115)(H,98,120)(H,101,114)(H,104,116)(H,105,117)(H,99,102,112)(H,100,103,113)/t58-,59-,60?,64?,73-,76-,77-,83-/m0/s1
• InChIKey: ZTSCRUJWLXEWSO-DJVHNVRSSA-N
• XLogP: 14.69
• TPSA: 349.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.17
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 58208736) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCCC(=O)Nc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C2CCC(C(=O)NCCCCNC(=O)N3CCC([C@H](NC(=O)[C@H](C)N(C)C(=O)OCC4c5ccccc5-c5ccccc54)C(=O)N4CCC[C@H]4C(=O)Nc4sc(NC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ZTSCRUJWLXEWSO-DJVHNVRSSA-N. The full InChI is InChI=1S/C96H112N14O14S2/c1-7-27-79(112)99-92-102-81(61-29-11-9-12-30-61)88(125-92)104-86(116)76-41-25-51-109(76)90(118)73(55-78(111)58(3)106(5)95(121)123-56-74-69-37-19-15-33-65(69)66-34-16-20-38-70(66)74)60-43-45-64(46-44-60)85(115)97-49-23-24-50-98-94(120)108-53-47-63(48-54-108)83(101-84(114)59(4)107(6)96(122)124-57-75-71-39-21-17-35-67(71)68-36-18-22-40-72(68)75)91(119)110-52-26-42-77(110)87(117)105-89-82(62-31-13-10-14-32-62)103-93(126-89)100-80(113)28-8-2/h9-22,29-40,58-60,63-64,73-77,83H,7-8,23-28,41-57H2,1-6H3,(H,97,115)(H,98,120)(H,101,114)(H,104,116)(H,105,117)(H,99,102,112)(H,100,103,113)/t58-,59-,60?,64?,73-,76-,77-,83-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1750.17 g/mol, XLogP of 14.69, 33 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-1-[1-[4-[[4-[(2S,5S)-1-[(2S)-2-[[2-(butanoylamino)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]-5-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-1,4-dioxohexan-2-yl]cyclohexanecarbonyl]amino]butylcarbamoyl]piperidin-4-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58208736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).