9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate

C40H47ClN8O4 — CID 134495530

IUPAC9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
SMILESCc1ccccc1CC(CNCC1CCN(C(=O)CCN(C)C(=O)OC2c3ccccc3-c3ccccc32)CC1)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C40H47ClN8O4/c1-25-9-3-4-10-28(25)21-27(24-45-39(51)34-37(42)47-38(43)36(41)46-34)23-44-22-26-15-19-49(20-16-26)33(50)17-18-48(2)40(52)53-35-31-13-7-5-11-29(31)30-12-6-8-14-32(30)35/h3-14,26-27,35,44H,15-24H2,1-2H3,(H,45,51)(H4,42,43,47)
InChIKeyLJKLBOUPRZHZGY-UHFFFAOYSA-N
MW739.32 g/mol
LogP5.25
Rot. Bonds13

About 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate

9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate (PubChem CID 134495530) has the molecular formula C40H47ClN8O4 and a molecular weight of 739.32 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
PubChem CID134495530
Molecular FormulaC40H47ClN8O4
Molecular Weight739.32 g/mol
Exact Mass738.34
IUPAC Name9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
SMILESCc1ccccc1CC(CNCC1CCN(C(=O)CCN(C)C(=O)OC2c3ccccc3-c3ccccc32)CC1)CNC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C40H47ClN8O4/c1-25-9-3-4-10-28(25)21-27(24-45-39(51)34-37(42)47-38(43)36(41)46-34)23-44-22-26-15-19-49(20-16-26)33(50)17-18-48(2)40(52)53-35-31-13-7-5-11-29(31)30-12-6-8-14-32(30)35/h3-14,26-27,35,44H,15-24H2,1-2H3,(H,45,51)(H4,42,43,47)
InChIKeyLJKLBOUPRZHZGY-UHFFFAOYSA-N
XLogP5.25
TPSA168.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.32
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[[[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-(9H-fluoren-9-ylmethyl)carbamic acid
CID 134495527
3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-(2,3,4,5,6-pentahydroxyhexylamino)propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide
CID 123201127
3,5-diamino-6-chloro-N-[2-[(2-methylphenyl)methyl]-3-[[1-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propanoyl]piperidin-4-yl]methylamino]propyl]pyrazine-2-carboxamide
CID 118385450
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
[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid
CID 118385429
tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate
CID 118385727
[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] acetate
CID 118385436
3,5-diamino-N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-chloropyrazine-2-carboxamide
CID 86656628
9H-fluoren-9-yl N-methyl-N-[2-(methylamino)ethyl]carbamate;hydrochloride
CID 172594673
3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
N-[(1-acetylpiperidin-4-yl)methyl]-3-(2-methylphenyl)propanamide
CID 110736193
tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
CID 144923638

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
The IUPAC name of 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate (CID 134495530) is 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate.
What is the SMILES notation for 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
The canonical SMILES for 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate is Cc1ccccc1CC(CNCC1CCN(C(=O)CCN(C)C(=O)OC2c3ccccc3-c3ccccc32)CC1)CNC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
The InChIKey is LJKLBOUPRZHZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClN8O4/c1-25-9-3-4-10-28(25)21-27(24-45-39(51)34-37(42)47-38(43)36(41)46-34)23-44-22-26-15-19-49(20-16-26)33(50)17-18-48(2)40(52)53-35-31-13-7-5-11-29(31)30-12-6-8-14-32(30)35/h3-14,26-27,35,44H,15-24H2,1-2H3,(H,45,51)(H4,42,43,47).
What are the key properties of 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate?
9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate has a molecular weight of 739.32 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl N-[3-[4-[[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate is sourced from PubChem (CID 134495530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).