9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate

C46H53N5O5 — CID 154618225

IUPAC9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C46H53N5O5/c1-2-42(52)48-41(45(54)51-26-24-50(25-27-51)30-34-12-4-3-5-13-34)28-32-20-22-33(23-21-32)29-47-44(53)43(35-14-6-7-15-35)49-46(55)56-31-40-38-18-10-8-16-36(38)37-17-9-11-19-39(37)40/h3-5,8-13,16-23,35,40-41,43H,2,6-7,14-15,24-31H2,1H3,(H,47,53)(H,48,52)(H,49,55)/t41-,43+/m1/s1
InChIKeySOKSOCHEXYOJQI-VROXBXNJSA-N
MW755.96 g/mol
LogP6.18
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate (PubChem CID 154618225) has the molecular formula C46H53N5O5 and a molecular weight of 755.96 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
PubChem CID154618225
Molecular FormulaC46H53N5O5
Molecular Weight755.96 g/mol
Exact Mass755.40
IUPAC Name9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C46H53N5O5/c1-2-42(52)48-41(45(54)51-26-24-50(25-27-51)30-34-12-4-3-5-13-34)28-32-20-22-33(23-21-32)29-47-44(53)43(35-14-6-7-15-35)49-46(55)56-31-40-38-18-10-8-16-36(38)37-17-9-11-19-39(37)40/h3-5,8-13,16-23,35,40-41,43H,2,6-7,14-15,24-31H2,1H3,(H,47,53)(H,48,52)(H,49,55)/t41-,43+/m1/s1
InChIKeySOKSOCHEXYOJQI-VROXBXNJSA-N
XLogP6.18
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.96
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate with MolForge

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Related Compounds

[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
CID 155025110
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
N-[(2R)-3-[4-[[[(2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618184
N-[3-[4-[[[2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]methyl]phenyl]-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 155025089
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
CID 155024934
4-(4-benzylpiperazin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 73119497
tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 155024787
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024611
N-[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024826
3-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-1-ethylpyrazole-5-carboxamide
CID 176644561
(2S)-2-(1-acetylpiperidin-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 154706549

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate (CID 154618225) is 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C2CCCC2)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate?
The InChIKey is SOKSOCHEXYOJQI-VROXBXNJSA-N. The full InChI is InChI=1S/C46H53N5O5/c1-2-42(52)48-41(45(54)51-26-24-50(25-27-51)30-34-12-4-3-5-13-34)28-32-20-22-33(23-21-32)29-47-44(53)43(35-14-6-7-15-35)49-46(55)56-31-40-38-18-10-8-16-36(38)37-17-9-11-19-39(37)40/h3-5,8-13,16-23,35,40-41,43H,2,6-7,14-15,24-31H2,1H3,(H,47,53)(H,48,52)(H,49,55)/t41-,43+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate has a molecular weight of 755.96 g/mol, XLogP of 6.18, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(1S)-2-[[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]carbamate is sourced from PubChem (CID 154618225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).