tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate

C32H44N6O8 — CID 67999388

IUPACtert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
SMILESCCOC(=O)ON1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CC[C@@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H44N6O8/c1-6-44-31(42)46-38-18-16-36(17-19-38)30(41)24(12-13-27(39)45-32(2,3)4)34-29(40)25-20-26(37-15-14-23(21-37)43-5)35-28(33-25)22-10-8-7-9-11-22/h7-11,20,23-24H,6,12-19,21H2,1-5H3,(H,34,40)/t23-,24?/m1/s1
InChIKeyUTJUJTPSWOCLAX-MIHMCVIASA-N
MW640.74 g/mol
LogP2.82
Rot. Bonds11

About tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate

tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate (PubChem CID 67999388) has the molecular formula C32H44N6O8 and a molecular weight of 640.74 g/mol. Its IUPAC name is tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
PubChem CID67999388
Molecular FormulaC32H44N6O8
Molecular Weight640.74 g/mol
Exact Mass640.32
IUPAC Nametert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
SMILESCCOC(=O)ON1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CC[C@@H](OC)C3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H44N6O8/c1-6-44-31(42)46-38-18-16-36(17-19-38)30(41)24(12-13-27(39)45-32(2,3)4)34-29(40)25-20-26(37-15-14-23(21-37)43-5)35-28(33-25)22-10-8-7-9-11-22/h7-11,20,23-24H,6,12-19,21H2,1-5H3,(H,34,40)/t23-,24?/m1/s1
InChIKeyUTJUJTPSWOCLAX-MIHMCVIASA-N
XLogP2.82
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate 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

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 67459692
tert-butyl (4S)-5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate
CID 67999595
[(3S)-4-(4-carboxyoxypiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]-ethoxyphosphinic acid
CID 88541884
tert-butyl (4S)-4-[(4-cyclopentyloxy-6-phenylpyridine-2-carbonyl)amino]-5-(4-ethoxycarbonyloxypiperazin-1-yl)-5-oxopentanoate
CID 90113918
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
CID 67462975
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 67462380
bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-ethoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 90713463
ethyl 4-[(2S)-2-[[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67461722
ethyl 4-[(2S)-2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462287
ethyl 4-[2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462290
4-[(2R)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-phosphonopropanoyl]piperazine-1-carboxylic acid
CID 134366834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate (CID 67999388) is tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate is CCOC(=O)ON1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(N3CC[C@@H](OC)C3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?
The InChIKey is UTJUJTPSWOCLAX-MIHMCVIASA-N. The full InChI is InChI=1S/C32H44N6O8/c1-6-44-31(42)46-38-18-16-36(17-19-38)30(41)24(12-13-27(39)45-32(2,3)4)34-29(40)25-20-26(37-15-14-23(21-37)43-5)35-28(33-25)22-10-8-7-9-11-22/h7-11,20,23-24H,6,12-19,21H2,1-5H3,(H,34,40)/t23-,24?/m1/s1.
What are the key properties of tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate?
tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate has a molecular weight of 640.74 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-ethoxycarbonyloxypiperazin-1-yl)-4-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 67999388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).