[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

C37H55N5O6S — CID 144831291

IUPAC[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N2C(=O)[C@@H](C)C[C@@H]2CC2=CCCC=C2)cs1)C(C)C
InChIInChI=1S/C37H55N5O6S/c1-8-23(4)32(40-33(44)30-16-12-13-17-41(30)7)34(45)38-28(22(2)3)20-31(48-25(6)43)35-39-29(21-49-35)37(47)42-27(18-24(5)36(42)46)19-26-14-10-9-11-15-26/h10,14-15,21-24,27-28,30-32H,8-9,11-13,16-20H2,1-7H3,(H,38,45)(H,40,44)/t23-,24-,27+,28+,30+,31+,32-/m0/s1
InChIKeyPOGRRPTYFNHIMQ-UZNIZVIGSA-N
MW697.94 g/mol
LogP5.34
Rot. Bonds14

About [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate

[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (PubChem CID 144831291) has the molecular formula C37H55N5O6S and a molecular weight of 697.94 g/mol. Its IUPAC name is [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
PubChem CID144831291
Molecular FormulaC37H55N5O6S
Molecular Weight697.94 g/mol
Exact Mass697.39
IUPAC Name[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N2C(=O)[C@@H](C)C[C@@H]2CC2=CCCC=C2)cs1)C(C)C
InChIInChI=1S/C37H55N5O6S/c1-8-23(4)32(40-33(44)30-16-12-13-17-41(30)7)34(45)38-28(22(2)3)20-31(48-25(6)43)35-39-29(21-49-35)37(47)42-27(18-24(5)36(42)46)19-26-14-10-9-11-15-26/h10,14-15,21-24,27-28,30-32H,8-9,11-13,16-20H2,1-7H3,(H,38,45)(H,40,44)/t23-,24-,27+,28+,30+,31+,32-/m0/s1
InChIKeyPOGRRPTYFNHIMQ-UZNIZVIGSA-N
XLogP5.34
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.94
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate 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 [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
The IUPAC name of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate (CID 144831291) is [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate.
What is the SMILES notation for [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
The canonical SMILES for [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N2C(=O)[C@@H](C)C[C@@H]2CC2=CCCC=C2)cs1)C(C)C.
What is the InChIKey of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
The InChIKey is POGRRPTYFNHIMQ-UZNIZVIGSA-N. The full InChI is InChI=1S/C37H55N5O6S/c1-8-23(4)32(40-33(44)30-16-12-13-17-41(30)7)34(45)38-28(22(2)3)20-31(48-25(6)43)35-39-29(21-49-35)37(47)42-27(18-24(5)36(42)46)19-26-14-10-9-11-15-26/h10,14-15,21-24,27-28,30-32H,8-9,11-13,16-20H2,1-7H3,(H,38,45)(H,40,44)/t23-,24-,27+,28+,30+,31+,32-/m0/s1.
What are the key properties of [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate?
[(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate has a molecular weight of 697.94 g/mol, XLogP of 5.34, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-[4-[(3S,5R)-5-(cyclohexa-1,5-dien-1-ylmethyl)-3-methyl-2-oxopyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate is sourced from PubChem (CID 144831291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).