9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate

C41H40FN5O3 — CID 142664894

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate
SMILESCC[C@H](C)[C@@H](CN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C41H40FN5O3/c1-3-28(2)39(45-40(48)20-33-22-44-27-47(33)23-30-17-15-29(21-43)16-18-30)25-46(24-31-9-8-10-32(42)19-31)41(49)50-26-38-36-13-6-4-11-34(36)35-12-5-7-14-37(35)38/h4-19,22,27-28,38-39H,3,20,23-26H2,1-2H3,(H,45,48)/t28-,39+/m0/s1
InChIKeyJQMKOWAJTWVKSN-MRFARIQKSA-N
MW669.80 g/mol
LogP7.47
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 142664894) has the molecular formula C41H40FN5O3 and a molecular weight of 669.80 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate
PubChem CID142664894
Molecular FormulaC41H40FN5O3
Molecular Weight669.80 g/mol
Exact Mass669.31
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate
SMILESCC[C@H](C)[C@@H](CN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C41H40FN5O3/c1-3-28(2)39(45-40(48)20-33-22-44-27-47(33)23-30-17-15-29(21-43)16-18-30)25-46(24-31-9-8-10-32(42)19-31)41(49)50-26-38-36-13-6-4-11-34(36)35-12-5-7-14-37(35)38/h4-19,22,27-28,38-39H,3,20,23-26H2,1-2H3,(H,45,48)/t28-,39+/m0/s1
InChIKeyJQMKOWAJTWVKSN-MRFARIQKSA-N
XLogP7.47
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.80
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate (CID 142664894) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate is CC[C@H](C)[C@@H](CN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is JQMKOWAJTWVKSN-MRFARIQKSA-N. The full InChI is InChI=1S/C41H40FN5O3/c1-3-28(2)39(45-40(48)20-33-22-44-27-47(33)23-30-17-15-29(21-43)16-18-30)25-46(24-31-9-8-10-32(42)19-31)41(49)50-26-38-36-13-6-4-11-34(36)35-12-5-7-14-37(35)38/h4-19,22,27-28,38-39H,3,20,23-26H2,1-2H3,(H,45,48)/t28-,39+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 669.80 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentyl]-N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 142664894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).