methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C31H52N6O8S — CID 137465355

About methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 137465355) has the molecular formula C31H52N6O8S and a molecular weight of 668.86 g/mol. Its IUPAC name is methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 137465355
• Molecular Formula: C31H52N6O8S
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.36
• IUPAC Name: methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCc1nccs1)OC)N(C)C(=O)CNC(=O)C(C)(C)NC(=O)OC
• InChI: InChI=1S/C31H52N6O8S/c1-10-19(2)26(36(6)25(39)18-34-29(41)31(4,5)35-30(42)45-9)22(43-7)16-24(38)37-14-11-12-21(37)27(44-8)20(3)28(40)33-17-23-32-13-15-46-23/h13,15,19-22,26-27H,10-12,14,16-18H2,1-9H3,(H,33,40)(H,34,41)(H,35,42)/t19-,20+,21-,22+,26-,27+/m0/s1
• InChIKey: XLMDMOSAOHVQAC-FYPRZYRYSA-N
• XLogP: 1.93
• TPSA: 168.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 137465355) is methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCc1nccs1)OC)N(C)C(=O)CNC(=O)C(C)(C)NC(=O)OC.

What is the InChIKey of methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is XLMDMOSAOHVQAC-FYPRZYRYSA-N. The full InChI is InChI=1S/C31H52N6O8S/c1-10-19(2)26(36(6)25(39)18-34-29(41)31(4,5)35-30(42)45-9)22(43-7)16-24(38)37-14-11-12-21(37)27(44-8)20(3)28(40)33-17-23-32-13-15-46-23/h13,15,19-22,26-27H,10-12,14,16-18H2,1-9H3,(H,33,40)(H,34,41)(H,35,42)/t19-,20+,21-,22+,26-,27+/m0/s1.

What are the key properties of methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 668.86 g/mol, XLogP of 1.93, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 137465355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).