tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C31H43N5O6 — CID 10897180

IUPACtert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C31H43N5O6/c1-31(2,3)42-30(41)34-19-17-33(18-20-34)29(40)25-12-8-16-36(25)27(38)23-10-6-9-22(21-23)26(37)35-15-7-11-24(35)28(39)32-13-4-5-14-32/h6,9-10,21,24-25H,4-5,7-8,11-20H2,1-3H3/t24-,25-/m0/s1
InChIKeyHEULOFYLOQVHPW-DQEYMECFSA-N
MW581.71 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 10897180) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID10897180
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Nametert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C31H43N5O6/c1-31(2,3)42-30(41)34-19-17-33(18-20-34)29(40)25-12-8-16-36(25)27(38)23-10-6-9-22(21-23)26(37)35-15-7-11-24(35)28(39)32-13-4-5-14-32/h6,9-10,21,24-25H,4-5,7-8,11-20H2,1-3H3/t24-,25-/m0/s1
InChIKeyHEULOFYLOQVHPW-DQEYMECFSA-N
XLogP2.60
TPSA110.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate 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 tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 10897180) is tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N3CCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is HEULOFYLOQVHPW-DQEYMECFSA-N. The full InChI is InChI=1S/C31H43N5O6/c1-31(2,3)42-30(41)34-19-17-33(18-20-34)29(40)25-12-8-16-36(25)27(38)23-10-6-9-22(21-23)26(37)35-15-7-11-24(35)28(39)32-13-4-5-14-32/h6,9-10,21,24-25H,4-5,7-8,11-20H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 581.71 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 10897180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).