2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide

C38H52N8O4 — CID 177377146

IUPAC2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide
SMILESCN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIInChI=1S/C38H52N8O4/c1-38(2,36(48)39-23-35(47)45-19-7-10-33(45)26-43(3)4)50-34-11-5-9-32(20-34)44-18-6-8-30(25-44)42-37(49)46(31-16-17-31)24-27-12-14-28(15-13-27)29-21-40-41-22-29/h5,9,11-15,20-22,30-31,33H,6-8,10,16-19,23-26H2,1-4H3,(H,39,48)(H,40,41)(H,42,49)/t30-,33-/m0/s1
InChIKeyCKNCMNXJRVBWSJ-DITALETJSA-N
MW684.89 g/mol
LogP4.25
Rot. Bonds13

About 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide

2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide (PubChem CID 177377146) has the molecular formula C38H52N8O4 and a molecular weight of 684.89 g/mol. Its IUPAC name is 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide
PubChem CID177377146
Molecular FormulaC38H52N8O4
Molecular Weight684.89 g/mol
Exact Mass684.41
IUPAC Name2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide
SMILESCN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIInChI=1S/C38H52N8O4/c1-38(2,36(48)39-23-35(47)45-19-7-10-33(45)26-43(3)4)50-34-11-5-9-32(20-34)44-18-6-8-30(25-44)42-37(49)46(31-16-17-31)24-27-12-14-28(15-13-27)29-21-40-41-22-29/h5,9,11-15,20-22,30-31,33H,6-8,10,16-19,23-26H2,1-4H3,(H,39,48)(H,40,41)(H,42,49)/t30-,33-/m0/s1
InChIKeyCKNCMNXJRVBWSJ-DITALETJSA-N
XLogP4.25
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.89
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide 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 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide?
The IUPAC name of 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide (CID 177377146) is 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide.
What is the SMILES notation for 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide?
The canonical SMILES for 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide is CN(C)C[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1.
What is the InChIKey of 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide?
The InChIKey is CKNCMNXJRVBWSJ-DITALETJSA-N. The full InChI is InChI=1S/C38H52N8O4/c1-38(2,36(48)39-23-35(47)45-19-7-10-33(45)26-43(3)4)50-34-11-5-9-32(20-34)44-18-6-8-30(25-44)42-37(49)46(31-16-17-31)24-27-12-14-28(15-13-27)29-21-40-41-22-29/h5,9,11-15,20-22,30-31,33H,6-8,10,16-19,23-26H2,1-4H3,(H,39,48)(H,40,41)(H,42,49)/t30-,33-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide?
2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide has a molecular weight of 684.89 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-[[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]amino]piperidin-1-yl]phenoxy]-N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylpropanamide is sourced from PubChem (CID 177377146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).