9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate

C45H55ClN8O6 — CID 118385716

IUPAC9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
SMILESCc1ccccc1CC(CNC(=O)c1nc(Cl)c(N)nc1N)CN(CC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H55ClN8O6/c1-28-11-5-6-12-31(28)23-30(24-50-42(56)38-40(47)52-41(48)39(46)51-38)26-54(25-29-18-21-53(22-19-29)37(55)17-20-49-43(57)60-45(2,3)4)44(58)59-27-36-34-15-9-7-13-32(34)33-14-8-10-16-35(33)36/h5-16,29-30,36H,17-27H2,1-4H3,(H,49,57)(H,50,56)(H4,47,48,52)
InChIKeyWHRIYAHXRYTVHR-UHFFFAOYSA-N
MW839.44 g/mol
LogP6.60
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate (PubChem CID 118385716) has the molecular formula C45H55ClN8O6 and a molecular weight of 839.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
PubChem CID118385716
Molecular FormulaC45H55ClN8O6
Molecular Weight839.44 g/mol
Exact Mass838.39
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate
SMILESCc1ccccc1CC(CNC(=O)c1nc(Cl)c(N)nc1N)CN(CC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H55ClN8O6/c1-28-11-5-6-12-31(28)23-30(24-50-42(56)38-40(47)52-41(48)39(46)51-38)26-54(25-29-18-21-53(22-19-29)37(55)17-20-49-43(57)60-45(2,3)4)44(58)59-27-36-34-15-9-7-13-32(34)33-14-8-10-16-35(33)36/h5-16,29-30,36H,17-27H2,1-4H3,(H,49,57)(H,50,56)(H4,47,48,52)
InChIKeyWHRIYAHXRYTVHR-UHFFFAOYSA-N
XLogP6.60
TPSA195.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.44
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate (CID 118385716) is 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate is Cc1ccccc1CC(CNC(=O)c1nc(Cl)c(N)nc1N)CN(CC1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is WHRIYAHXRYTVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55ClN8O6/c1-28-11-5-6-12-31(28)23-30(24-50-42(56)38-40(47)52-41(48)39(46)51-38)26-54(25-29-18-21-53(22-19-29)37(55)17-20-49-43(57)60-45(2,3)4)44(58)59-27-36-34-15-9-7-13-32(34)33-14-8-10-16-35(33)36/h5-16,29-30,36H,17-27H2,1-4H3,(H,49,57)(H,50,56)(H4,47,48,52).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 839.44 g/mol, XLogP of 6.60, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 118385716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).