9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate

C45H52N10O7 — CID 25028243

About 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate (PubChem CID 25028243) has the molecular formula C45H52N10O7 and a molecular weight of 844.97 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate
• PubChem CID: 25028243
• Molecular Formula: C45H52N10O7
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.40
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate
• SMILES: NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
• InChI: InChI=1S/C45H52N10O7/c46-39(56)34-17-7-8-18-36(54-45(61)62-25-32-30-14-3-1-12-28(30)29-13-2-4-15-31(29)32)43(60)55-22-10-20-38(55)42(59)53-37(23-26-24-50-33-16-6-5-11-27(26)33)41(58)52-35(40(57)51-34)19-9-21-49-44(47)48/h1-8,11-16,24,32,34-38,50H,9-10,17-23,25H2,(H2,46,56)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H4,47,48,49)/b8-7+/t34-,35-,36-,37-,38+/m0/s1
• InChIKey: ICQSIMMKEJVNAC-WZRSFPPRSA-N
• XLogP: 1.95
• TPSA: 269.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate (CID 25028243) is 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate is NC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate?

The InChIKey is ICQSIMMKEJVNAC-WZRSFPPRSA-N. The full InChI is InChI=1S/C45H52N10O7/c46-39(56)34-17-7-8-18-36(54-45(61)62-25-32-30-14-3-1-12-28(30)29-13-2-4-15-31(29)32)43(60)55-22-10-20-38(55)42(59)53-37(23-26-24-50-33-16-6-5-11-27(26)33)41(58)52-35(40(57)51-34)19-9-21-49-44(47)48/h1-8,11-16,24,32,34-38,50H,9-10,17-23,25H2,(H2,46,56)(H,51,57)(H,52,58)(H,53,59)(H,54,61)(H4,47,48,49)/b8-7+/t34-,35-,36-,37-,38+/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate has a molecular weight of 844.97 g/mol, XLogP of 1.95, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(3S,5E,8S,11S,14S,17R)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,10,13,16-tetraoxo-1,9,12,15-tetrazabicyclo[15.3.0]icos-5-en-3-yl]carbamate is sourced from PubChem (CID 25028243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).