9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate

C60H74N10O9 — CID 176814456

About 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate

9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate (PubChem CID 176814456) has the molecular formula C60H74N10O9 and a molecular weight of 1079.31 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate
• PubChem CID: 176814456
• Molecular Formula: C60H74N10O9
• Molecular Weight: 1079.31 g/mol
• Exact Mass: 1078.56
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccc(OCCCCNC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C60H74N10O9/c1-2-53(72)63-34-35-65-59(76)69-58(61)64-33-14-21-52(56(74)67-37-41-23-27-45(71)28-24-41)68-57(75)55(70-38-43-15-5-6-16-44(43)39-70)42-25-29-46(30-26-42)78-36-13-12-31-62-54(73)22-4-3-11-32-66-60(77)79-40-51-49-19-9-7-17-47(49)48-18-8-10-20-50(48)51/h5-10,15-20,23-30,51-52,55,71H,2-4,11-14,21-22,31-40H2,1H3,(H,62,73)(H,63,72)(H,66,77)(H,67,74)(H,68,75)(H4,61,64,65,69,76)/t52-,55+/m1/s1
• InChIKey: UYSBMLGXFHXRKK-YJEJFTLKSA-N
• XLogP: 6.54
• TPSA: 266.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.31
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate (CID 176814456) is 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)[C@H](c1ccc(OCCCCNC(=O)CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1)N1Cc2ccccc2C1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate?

The InChIKey is UYSBMLGXFHXRKK-YJEJFTLKSA-N. The full InChI is InChI=1S/C60H74N10O9/c1-2-53(72)63-34-35-65-59(76)69-58(61)64-33-14-21-52(56(74)67-37-41-23-27-45(71)28-24-41)68-57(75)55(70-38-43-15-5-6-16-44(43)39-70)42-25-29-46(30-26-42)78-36-13-12-31-62-54(73)22-4-3-11-32-66-60(77)79-40-51-49-19-9-7-17-47(49)48-18-8-10-20-50(48)51/h5-10,15-20,23-30,51-52,55,71H,2-4,11-14,21-22,31-40H2,1H3,(H,62,73)(H,63,72)(H,66,77)(H,67,74)(H,68,75)(H4,61,64,65,69,76)/t52-,55+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate?

9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate has a molecular weight of 1079.31 g/mol, XLogP of 6.54, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[6-[4-[4-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]phenoxy]butylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 176814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).