N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C35H50FN7O4 — CID 155024624

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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)c2ccnn2CC2CC2)c(F)c1
InChIInChI=1S/C35H50FN7O4/c1-4-30(45)39-32(35(47)41-19-17-40(3)18-20-41)24(2)27-13-14-29(28(36)21-27)38-34(46)33(26-9-7-5-6-8-10-26)42(23-44)31-15-16-37-43(31)22-25-11-12-25/h13-16,21,23-26,32-33H,4-12,17-20,22H2,1-3H3,(H,38,46)(H,39,45)/t24-,32+,33-/m0/s1
InChIKeyQRTAFBWUFREUPK-RZCVILGXSA-N
MW651.83 g/mol
LogP4.14
Rot. Bonds13

About N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 155024624) has the molecular formula C35H50FN7O4 and a molecular weight of 651.83 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID155024624
Molecular FormulaC35H50FN7O4
Molecular Weight651.83 g/mol
Exact Mass651.39
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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)c2ccnn2CC2CC2)c(F)c1
InChIInChI=1S/C35H50FN7O4/c1-4-30(45)39-32(35(47)41-19-17-40(3)18-20-41)24(2)27-13-14-29(28(36)21-27)38-34(46)33(26-9-7-5-6-8-10-26)42(23-44)31-15-16-37-43(31)22-25-11-12-25/h13-16,21,23-26,32-33H,4-12,17-20,22H2,1-3H3,(H,38,46)(H,39,45)/t24-,32+,33-/m0/s1
InChIKeyQRTAFBWUFREUPK-RZCVILGXSA-N
XLogP4.14
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.83
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 155024624) is N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]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)c2ccnn2CC2CC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is QRTAFBWUFREUPK-RZCVILGXSA-N. The full InChI is InChI=1S/C35H50FN7O4/c1-4-30(45)39-32(35(47)41-19-17-40(3)18-20-41)24(2)27-13-14-29(28(36)21-27)38-34(46)33(26-9-7-5-6-8-10-26)42(23-44)31-15-16-37-43(31)22-25-11-12-25/h13-16,21,23-26,32-33H,4-12,17-20,22H2,1-3H3,(H,38,46)(H,39,45)/t24-,32+,33-/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 651.83 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-2-[[2-(cyclopropylmethyl)pyrazol-3-yl]-formylamino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 155024624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).