(4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid

About (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid

(4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid (PubChem CID 69203447) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name	(4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid
PubChem CID	69203447
Molecular Formula	C28H37N3O6S
Molecular Weight	543.69 g/mol
Exact Mass	543.24
IUPAC Name	(4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid
SMILES	CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)O)C(Cc2ccsc2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChI	InChI=1S/C28H37N3O6S/c1-5-6-12-21(24(32)25(33)29-18(2)20-10-8-7-9-11-20)30-26(34)37-23-16-31(27(35)36)22(28(23,3)4)15-19-13-14-38-17-19/h7-11,13-14,17-18,21-23H,5-6,12,15-16H2,1-4H3,(H,29,33)(H,30,34)(H,35,36)/t18-,21+,22?,23-/m1/s1
InChIKey	HDYIKBDCRPKDHB-KILPINAISA-N
XLogP	4.78
TPSA	125.04 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?

The IUPAC name of (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid (CID 69203447) is (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?

The canonical SMILES for (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)O)C(Cc2ccsc2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?

The InChIKey is HDYIKBDCRPKDHB-KILPINAISA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-5-6-12-21(24(32)25(33)29-18(2)20-10-8-7-9-11-20)30-26(34)37-23-16-31(27(35)36)22(28(23,3)4)15-19-13-14-38-17-19/h7-11,13-14,17-18,21-23H,5-6,12,15-16H2,1-4H3,(H,29,33)(H,30,34)(H,35,36)/t18-,21+,22?,23-/m1/s1.

What are the key properties of (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?

(4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 543.69 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethyl-2-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69203447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).