(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C35H44N6O9 — CID 87827053

About (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 87827053) has the molecular formula C35H44N6O9 and a molecular weight of 692.77 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 87827053
• Molecular Formula: C35H44N6O9
• Molecular Weight: 692.77 g/mol
• Exact Mass: 692.32
• IUPAC Name: (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C35H44N6O9/c1-3-20(2)31(34(47)48)40-29(43)17-37-32(45)26(14-15-28(36)42)39-33(46)27-13-8-16-41(27)30(44)18-38-35(49)50-19-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h4-7,9-12,20,25-27,31H,3,8,13-19H2,1-2H3,(H2,36,42)(H,37,45)(H,38,49)(H,39,46)(H,40,43)(H,47,48)/t20-,26-,27-,31-/m0/s1
• InChIKey: HVUABLUJXMNRPG-DFMYRHPSSA-N
• XLogP: 1.00
• TPSA: 226.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.77
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 87827053) is (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is HVUABLUJXMNRPG-DFMYRHPSSA-N. The full InChI is InChI=1S/C35H44N6O9/c1-3-20(2)31(34(47)48)40-29(43)17-37-32(45)26(14-15-28(36)42)39-33(46)27-13-8-16-41(27)30(44)18-38-35(49)50-19-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h4-7,9-12,20,25-27,31H,3,8,13-19H2,1-2H3,(H2,36,42)(H,37,45)(H,38,49)(H,39,46)(H,40,43)(H,47,48)/t20-,26-,27-,31-/m0/s1.

What are the key properties of (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 692.77 g/mol, XLogP of 1.00, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 87827053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).