methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

C43H52FN5O8 — CID 5481421

About methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 5481421) has the molecular formula C43H52FN5O8 and a molecular weight of 785.91 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• PubChem CID: 5481421
• Molecular Formula: C43H52FN5O8
• Molecular Weight: 785.91 g/mol
• Exact Mass: 785.38
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1F)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C
• InChI: InChI=1S/C43H52FN5O8/c1-24(2)36(40(52)48-37(25(3)4)42(54)56-6)47-39(51)35-20-13-21-49(35)41(53)34(22-27-14-7-12-19-33(27)44)46-38(50)26(5)45-43(55)57-23-32-30-17-10-8-15-28(30)29-16-9-11-18-31(29)32/h7-12,14-19,24-26,32,34-37H,13,20-23H2,1-6H3,(H,45,55)(H,46,50)(H,47,51)(H,48,52)/t26-,34-,35-,36-,37-/m0/s1
• InChIKey: MGSSGQZOCVNHBW-FJKBPCTPSA-N
• XLogP: 4.23
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.91
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate (CID 5481421) is methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1F)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

The InChIKey is MGSSGQZOCVNHBW-FJKBPCTPSA-N. The full InChI is InChI=1S/C43H52FN5O8/c1-24(2)36(40(52)48-37(25(3)4)42(54)56-6)47-39(51)35-20-13-21-49(35)41(53)34(22-27-14-7-12-19-33(27)44)46-38(50)26(5)45-43(55)57-23-32-30-17-10-8-15-28(30)29-16-9-11-18-31(29)32/h7-12,14-19,24-26,32,34-37H,13,20-23H2,1-6H3,(H,45,55)(H,46,50)(H,47,51)(H,48,52)/t26-,34-,35-,36-,37-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 785.91 g/mol, XLogP of 4.23, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-(2-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5481421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).