methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C36H56FN5O8 — CID 134548774

About methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 134548774) has the molecular formula C36H56FN5O8 and a molecular weight of 705.87 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 134548774
• Molecular Formula: C36H56FN5O8
• Molecular Weight: 705.87 g/mol
• Exact Mass: 705.41
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)[C@@]1(F)CCNC1
• InChI: InChI=1S/C36H56FN5O8/c1-8-23(2)31(41(4)30(44)21-39-35(47)36(37)16-17-38-22-36)28(48-5)20-29(43)42-18-12-15-27(42)32(49-6)24(3)33(45)40-26(34(46)50-7)19-25-13-10-9-11-14-25/h9-11,13-14,23-24,26-28,31-32,38H,8,12,15-22H2,1-7H3,(H,39,47)(H,40,45)/t23-,24+,26-,27?,28+,31-,32+,36+/m0/s1
• InChIKey: HATGCBGRRPGXHB-MYKVPWHHSA-N
• XLogP: 1.62
• TPSA: 155.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 134548774) is methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)[C@@]1(F)CCNC1.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is HATGCBGRRPGXHB-MYKVPWHHSA-N. The full InChI is InChI=1S/C36H56FN5O8/c1-8-23(2)31(41(4)30(44)21-39-35(47)36(37)16-17-38-22-36)28(48-5)20-29(43)42-18-12-15-27(42)32(49-6)24(3)33(45)40-26(34(46)50-7)19-25-13-10-9-11-14-25/h9-11,13-14,23-24,26-28,31-32,38H,8,12,15-22H2,1-7H3,(H,39,47)(H,40,45)/t23-,24+,26-,27?,28+,31-,32+,36+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 705.87 g/mol, XLogP of 1.62, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 134548774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).