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

C41H40N4O7 — CID 123467735

IUPAC3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)Nc1cc2c(c3ccccc13)CCN2C(=O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C41H40N4O7/c1-23(2)35(44-39(51)52-19-31-26-11-5-3-9-24(26)25-10-4-6-12-27(25)31)36(47)42-18-34(46)43-32-17-33-30(28-13-7-8-14-29(28)32)15-16-45(33)37(48)40-20-41(21-40,22-40)38(49)50/h3-14,17,23,31,35H,15-16,18-22H2,1-2H3,(H,42,47)(H,43,46)(H,44,51)(H,49,50)
InChIKeyHHKDAHBEUZXRQJ-UHFFFAOYSA-N
MW700.79 g/mol
LogP5.60
Rot. Bonds10

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

3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 123467735) has the molecular formula C41H40N4O7 and a molecular weight of 700.79 g/mol. Its IUPAC name is 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID123467735
Molecular FormulaC41H40N4O7
Molecular Weight700.79 g/mol
Exact Mass700.29
IUPAC Name3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)Nc1cc2c(c3ccccc13)CCN2C(=O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C41H40N4O7/c1-23(2)35(44-39(51)52-19-31-26-11-5-3-9-24(26)25-10-4-6-12-27(25)31)36(47)42-18-34(46)43-32-17-33-30(28-13-7-8-14-29(28)32)15-16-45(33)37(48)40-20-41(21-40,22-40)38(49)50/h3-14,17,23,31,35H,15-16,18-22H2,1-2H3,(H,42,47)(H,43,46)(H,44,51)(H,49,50)
InChIKeyHHKDAHBEUZXRQJ-UHFFFAOYSA-N
XLogP5.60
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Related Compounds

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
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]methyl acetate
CID 170745511
9H-fluoren-9-ylmethyl N-[1-[[2-[4-(aminooxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138527329
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 99936347
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
prop-2-ynyl N-[[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-2-(hydroxymethyl)phenyl]methyl]-N-methylcarbamate
CID 170595495
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 123467735) is 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)Nc1cc2c(c3ccccc13)CCN2C(=O)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is HHKDAHBEUZXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O7/c1-23(2)35(44-39(51)52-19-31-26-11-5-3-9-24(26)25-10-4-6-12-27(25)31)36(47)42-18-34(46)43-32-17-33-30(28-13-7-8-14-29(28)32)15-16-45(33)37(48)40-20-41(21-40,22-40)38(49)50/h3-14,17,23,31,35H,15-16,18-22H2,1-2H3,(H,42,47)(H,43,46)(H,44,51)(H,49,50).
What are the key properties of 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 700.79 g/mol, XLogP of 5.60, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 123467735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).