methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C26H31F3N4O7 — CID 162479066

About methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 162479066) has the molecular formula C26H31F3N4O7 and a molecular weight of 568.55 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• PubChem CID: 162479066
• Molecular Formula: C26H31F3N4O7
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.21
• IUPAC Name: methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1
• InChI: InChI=1S/C26H31F3N4O7/c1-38-20-8-4-7-16-15(20)11-17(31-16)23(36)33-13-25(40-3,26(27,28)29)12-19(33)22(35)32-18(24(37)39-2)10-14-6-5-9-30-21(14)34/h4,7-8,11,14,18-19,31H,5-6,9-10,12-13H2,1-3H3,(H,30,34)(H,32,35)/t14-,18-,19-,25-/m0/s1
• InChIKey: LFUFBYWULUAYIB-YXVBJWKOSA-N
• XLogP: 1.91
• TPSA: 139.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 162479066) is methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1C(=O)c1cc2c(OC)cccc2[nH]1.

What is the InChIKey of methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

The InChIKey is LFUFBYWULUAYIB-YXVBJWKOSA-N. The full InChI is InChI=1S/C26H31F3N4O7/c1-38-20-8-4-7-16-15(20)11-17(31-16)23(36)33-13-25(40-3,26(27,28)29)12-19(33)22(35)32-18(24(37)39-2)10-14-6-5-9-30-21(14)34/h4,7-8,11,14,18-19,31H,5-6,9-10,12-13H2,1-3H3,(H,30,34)(H,32,35)/t14-,18-,19-,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?

methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 568.55 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 162479066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).