[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate

C39H45N5O8 — CID 169013557

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate (PubChem CID 169013557) has the molecular formula C39H45N5O8 and a molecular weight of 711.82 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
• PubChem CID: 169013557
• Molecular Formula: C39H45N5O8
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.33
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
• SMILES: C=C(/C=C\C)OC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
• InChI: InChI=1S/C39H45N5O8/c1-5-11-25(4)52-39(49)51-22-26-17-19-27(20-18-26)42-35(45)33(16-10-21-41-37(40)47)43-36(46)34(24(2)3)44-38(48)50-23-32-30-14-8-6-12-28(30)29-13-7-9-15-31(29)32/h5-9,11-15,17-20,24,32-34H,4,10,16,21-23H2,1-3H3,(H,42,45)(H,43,46)(H,44,48)(H3,40,41,47)/b11-5-/t33-,34-/m0/s1
• InChIKey: SQPXZDKHCAHUKI-LVLMXRHPSA-N
• XLogP: 5.86
• TPSA: 187.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate (CID 169013557) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate is C=C(/C=C\C)OC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate?

The InChIKey is SQPXZDKHCAHUKI-LVLMXRHPSA-N. The full InChI is InChI=1S/C39H45N5O8/c1-5-11-25(4)52-39(49)51-22-26-17-19-27(20-18-26)42-35(45)33(16-10-21-41-37(40)47)43-36(46)34(24(2)3)44-38(48)50-23-32-30-14-8-6-12-28(30)29-13-7-9-15-31(29)32/h5-9,11-15,17-20,24,32-34H,4,10,16,21-23H2,1-3H3,(H,42,45)(H,43,46)(H,44,48)(H3,40,41,47)/b11-5-/t33-,34-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate has a molecular weight of 711.82 g/mol, XLogP of 5.86, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate is sourced from PubChem (CID 169013557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).