9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

C44H54N8O10 — CID 155184062

About 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate

9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (PubChem CID 155184062) has the molecular formula C44H54N8O10 and a molecular weight of 854.96 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
• PubChem CID: 155184062
• Molecular Formula: C44H54N8O10
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.40
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N=O)N(C)C(=O)CCOCCOCCNC(=O)[C@H](CC(N)=O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21
• InChI: InChI=1S/C44H54N8O10/c1-29(42(56)48-59)50(3)41(55)18-21-60-23-24-61-22-19-46-43(57)37(26-39(45)53)47-40(54)17-20-52-31(25-30-11-5-10-16-38(30)52)27-49(2)51(4)44(58)62-28-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h5-16,25,29,36-37H,17-24,26-28H2,1-4H3,(H2,45,53)(H,46,57)(H,47,54)/t29-,37-/m0/s1
• InChIKey: VRYIMTDORICUTM-WLMPYFOXSA-N
• XLogP: 3.30
• TPSA: 224.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate (CID 155184062) is 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is C[C@@H](C(=O)N=O)N(C)C(=O)CCOCCOCCNC(=O)[C@H](CC(N)=O)NC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

The InChIKey is VRYIMTDORICUTM-WLMPYFOXSA-N. The full InChI is InChI=1S/C44H54N8O10/c1-29(42(56)48-59)50(3)41(55)18-21-60-23-24-61-22-19-46-43(57)37(26-39(45)53)47-40(54)17-20-52-31(25-30-11-5-10-16-38(30)52)27-49(2)51(4)44(58)62-28-36-34-14-8-6-12-32(34)33-13-7-9-15-35(33)36/h5-16,25,29,36-37H,17-24,26-28H2,1-4H3,(H2,45,53)(H,46,57)(H,47,54)/t29-,37-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate?

9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate has a molecular weight of 854.96 g/mol, XLogP of 3.30, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate is sourced from PubChem (CID 155184062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).