3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C43H43ClN4O7 — CID 138457684

About 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 138457684) has the molecular formula C43H43ClN4O7 and a molecular weight of 763.29 g/mol. Its IUPAC name is 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 138457684
• Molecular Formula: C43H43ClN4O7
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.28
• IUPAC Name: 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1cc2c(c3ccccc13)C(CCl)CN2C(=O)C12CC(C(=O)O)(C1)C2
• InChI: InChI=1S/C43H43ClN4O7/c1-23(2)36(47-41(54)55-19-32-28-12-6-4-10-26(28)27-11-5-7-13-29(27)32)38(50)45-24(3)37(49)46-33-16-34-35(31-15-9-8-14-30(31)33)25(17-44)18-48(34)39(51)42-20-43(21-42,22-42)40(52)53/h4-16,23-25,32,36H,17-22H2,1-3H3,(H,45,50)(H,46,49)(H,47,54)(H,52,53)/t24-,25?,36-,42?,43?/m0/s1
• InChIKey: WJAKAWPZQDJWMC-JFKJJSKOSA-N
• XLogP: 6.77
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 138457684) is 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1cc2c(c3ccccc13)C(CCl)CN2C(=O)C12CC(C(=O)O)(C1)C2.

What is the InChIKey of 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is WJAKAWPZQDJWMC-JFKJJSKOSA-N. The full InChI is InChI=1S/C43H43ClN4O7/c1-23(2)36(47-41(54)55-19-32-28-12-6-4-10-26(28)27-11-5-7-13-29(27)32)38(50)45-24(3)37(49)46-33-16-34-35(31-15-9-8-14-30(31)33)25(17-44)18-48(34)39(51)42-20-43(21-42,22-42)40(52)53/h4-16,23-25,32,36H,17-22H2,1-3H3,(H,45,50)(H,46,49)(H,47,54)(H,52,53)/t24-,25?,36-,42?,43?/m0/s1.

What are the key properties of 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 763.29 g/mol, XLogP of 6.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 138457684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).