(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid

C33H35N5O6 — CID 122192876

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid (PubChem CID 122192876) has the molecular formula C33H35N5O6 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid
• PubChem CID: 122192876
• Molecular Formula: C33H35N5O6
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.26
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1
• InChI: InChI=1S/C33H35N5O6/c1-33(2,3)44-32(42)34-22-16-14-21(15-17-22)29-19-38(37-36-29)18-8-13-28(30(39)40)35-31(41)43-20-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-12,14-17,19,27-28H,8,13,18,20H2,1-3H3,(H,34,42)(H,35,41)(H,39,40)/t28-/m0/s1
• InChIKey: WSTXXFRRXUUZFV-NDEPHWFRSA-N
• XLogP: 6.06
• TPSA: 144.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid (CID 122192876) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2cn(CCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)nn2)cc1.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid?

The InChIKey is WSTXXFRRXUUZFV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H35N5O6/c1-33(2,3)44-32(42)34-22-16-14-21(15-17-22)29-19-38(37-36-29)18-8-13-28(30(39)40)35-31(41)43-20-27-25-11-6-4-9-23(25)24-10-5-7-12-26(24)27/h4-7,9-12,14-17,19,27-28H,8,13,18,20H2,1-3H3,(H,34,42)(H,35,41)(H,39,40)/t28-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid has a molecular weight of 597.67 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 122192876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).