[(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C29H36N6O5S2 — CID 59752236

IUPAC[(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2csc(-c3snnc3C)n2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H36N6O5S2/c1-6-7-13-20(23(36)25(37)30-17(2)19-11-9-8-10-12-19)32-28(39)40-22-14-35(16-29(22,4)5)27(38)21-15-41-26(31-21)24-18(3)33-34-42-24/h8-12,15,17,20,22H,6-7,13-14,16H2,1-5H3,(H,30,37)(H,32,39)/t17-,20+,22-/m1/s1
InChIKeyQQQYELUVXUNANT-PIPMEXSNSA-N
MW612.78 g/mol
LogP4.55
Rot. Bonds11

About [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 59752236) has the molecular formula C29H36N6O5S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID59752236
Molecular FormulaC29H36N6O5S2
Molecular Weight612.78 g/mol
Exact Mass612.22
IUPAC Name[(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2csc(-c3snnc3C)n2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C29H36N6O5S2/c1-6-7-13-20(23(36)25(37)30-17(2)19-11-9-8-10-12-19)32-28(39)40-22-14-35(16-29(22,4)5)27(38)21-15-41-26(31-21)24-18(3)33-34-42-24/h8-12,15,17,20,22H,6-7,13-14,16H2,1-5H3,(H,30,37)(H,32,39)/t17-,20+,22-/m1/s1
InChIKeyQQQYELUVXUNANT-PIPMEXSNSA-N
XLogP4.55
TPSA143.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 59752236) is [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2csc(-c3snnc3C)n2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is QQQYELUVXUNANT-PIPMEXSNSA-N. The full InChI is InChI=1S/C29H36N6O5S2/c1-6-7-13-20(23(36)25(37)30-17(2)19-11-9-8-10-12-19)32-28(39)40-22-14-35(16-29(22,4)5)27(38)21-15-41-26(31-21)24-18(3)33-34-42-24/h8-12,15,17,20,22H,6-7,13-14,16H2,1-5H3,(H,30,37)(H,32,39)/t17-,20+,22-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 612.78 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-1-[2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 59752236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).