N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C35H50FN5O5 — CID 155025000

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2ccoc2C(C)C)c(F)c1
InChIInChI=1S/C35H50FN5O5/c1-6-30(43)38-31(35(45)40-18-16-39(5)17-19-40)24(4)26-13-14-28(27(36)21-26)37-34(44)32(25-11-9-7-8-10-12-25)41(22-42)29-15-20-46-33(29)23(2)3/h13-15,20-25,31-32H,6-12,16-19H2,1-5H3,(H,37,44)(H,38,43)/t24-,31+,32-/m0/s1
InChIKeyUODCTVVPDAYGAB-MAPBSZMLSA-N
MW639.81 g/mol
LogP5.25
Rot. Bonds12

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155025000) has the molecular formula C35H50FN5O5 and a molecular weight of 639.81 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID155025000
Molecular FormulaC35H50FN5O5
Molecular Weight639.81 g/mol
Exact Mass639.38
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2ccoc2C(C)C)c(F)c1
InChIInChI=1S/C35H50FN5O5/c1-6-30(43)38-31(35(45)40-18-16-39(5)17-19-40)24(4)26-13-14-28(27(36)21-26)37-34(44)32(25-11-9-7-8-10-12-25)41(22-42)29-15-20-46-33(29)23(2)3/h13-15,20-25,31-32H,6-12,16-19H2,1-5H3,(H,37,44)(H,38,43)/t24-,31+,32-/m0/s1
InChIKeyUODCTVVPDAYGAB-MAPBSZMLSA-N
XLogP5.25
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide 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

4-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 24240781
1-(2-furoyl)-N-(4-isopropylphenyl)-3-piperidinamine
CID 24817658
4-[(2-cyanoacetyl)amino]-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 4965760
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-(furan-2-yl)ethyl)oxalamide
CID 12005959
(2Z)-N-[(4-Fluorophenyl)({[(furan-2-YL)methyl]carbamoyl})methyl]-N'-(4-methoxyphenyl)-N-[4-(propan-2-YL)phenyl]but-2-enediamide
CID 16034141
(2Z)-N-[(4-Fluorophenyl)({[(furan-2-YL)methyl]carbamoyl})methyl]-N'-(4-methylphenyl)-N-[4-(propan-2-YL)phenyl]but-2-enediamide
CID 16034149
N-benzyl-N''-[2-[4-(2-fluorophenyl)piperazino]-2-(2-furyl)ethyl]oxamide
CID 16194790
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(furan-2-yl)ethyl)cyclohexanecarboxamide
CID 16809851
(4aS)-9-(2-fluorophenyl)-3-(furan-2-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11884281
N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl}ethanediamide
CID 12005983
(2Z)-N-({[(Furan-2-YL)methyl]carbamoyl}(4-methylphenyl)methyl)-N'-(4-methoxyphenyl)-N-[4-(propan-2-YL)phenyl]but-2-enediamide
CID 16034142
(2Z)-N'-(4-Ethoxyphenyl)-N-[(4-fluorophenyl)({[(furan-2-YL)methyl]carbamoyl})methyl]-N-[4-(propan-2-YL)phenyl]but-2-enediamide
CID 16034153

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155025000) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@H](C2CCCCCC2)N(C=O)c2ccoc2C(C)C)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is UODCTVVPDAYGAB-MAPBSZMLSA-N. The full InChI is InChI=1S/C35H50FN5O5/c1-6-30(43)38-31(35(45)40-18-16-39(5)17-19-40)24(4)26-13-14-28(27(36)21-26)37-34(44)32(25-11-9-7-8-10-12-25)41(22-42)29-15-20-46-33(29)23(2)3/h13-15,20-25,31-32H,6-12,16-19H2,1-5H3,(H,37,44)(H,38,43)/t24-,31+,32-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 639.81 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[formyl-(2-propan-2-ylfuran-3-yl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155025000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).