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

C40H36N6O3 — CID 142664885

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESC#C[C@H](C)[C@@H](CN(Cc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C40H36N6O3/c1-3-28(2)38(44-39(47)20-32-22-42-27-46(32)23-30-17-15-29(21-41)16-18-30)25-45(24-31-10-8-9-19-43-31)40(48)49-26-37-35-13-6-4-11-33(35)34-12-5-7-14-36(34)37/h1,4-19,22,27-28,37-38H,20,23-26H2,2H3,(H,44,47)/t28-,38+/m0/s1
InChIKeySLMVPDKOTLVJJY-BYUPDSDESA-N
MW648.77 g/mol
LogP5.95
Rot. Bonds12

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

9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 142664885) has the molecular formula C40H36N6O3 and a molecular weight of 648.77 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-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate
PubChem CID142664885
Molecular FormulaC40H36N6O3
Molecular Weight648.77 g/mol
Exact Mass648.28
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate
SMILESC#C[C@H](C)[C@@H](CN(Cc1ccccn1)C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C40H36N6O3/c1-3-28(2)38(44-39(47)20-32-22-42-27-46(32)23-30-17-15-29(21-41)16-18-30)25-45(24-31-10-8-9-19-43-31)40(48)49-26-37-35-13-6-4-11-33(35)34-12-5-7-14-36(34)37/h1,4-19,22,27-28,37-38H,20,23-26H2,2H3,(H,44,47)/t28-,38+/m0/s1
InChIKeySLMVPDKOTLVJJY-BYUPDSDESA-N
XLogP5.95
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate (CID 142664885) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)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-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate is C#C[C@H](C)[C@@H](CN(Cc1ccccn1)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-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is SLMVPDKOTLVJJY-BYUPDSDESA-N. The full InChI is InChI=1S/C40H36N6O3/c1-3-28(2)38(44-39(47)20-32-22-42-27-46(32)23-30-17-15-29(21-41)16-18-30)25-45(24-31-10-8-9-19-43-31)40(48)49-26-37-35-13-6-4-11-33(35)34-12-5-7-14-36(34)37/h1,4-19,22,27-28,37-38H,20,23-26H2,2H3,(H,44,47)/t28-,38+/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-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate?
9H-fluoren-9-ylmethyl N-[(2S,3S)-2-[[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 648.77 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-methylpent-4-ynyl]-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 142664885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).