(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C44H54N6O13 — CID 71101129

About (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 71101129) has the molecular formula C44H54N6O13 and a molecular weight of 874.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 71101129
• Molecular Formula: C44H54N6O13
• Molecular Weight: 874.94 g/mol
• Exact Mass: 874.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
• SMILES: COC(=O)CC[C@H](NC(=O)[C@H](CCCNC(=O)CNC(=O)OC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C44H54N6O13/c1-60-38(52)22-21-35(40(54)49-36(41(55)56)19-10-11-23-46-43(58)62-26-28-13-4-3-5-14-28)48-39(53)34(20-12-24-45-37(51)25-47-42(57)61-2)50-44(59)63-27-33-31-17-8-6-15-29(31)30-16-7-9-18-32(30)33/h3-9,13-18,33-36H,10-12,19-27H2,1-2H3,(H,45,51)(H,46,58)(H,47,57)(H,48,53)(H,49,54)(H,50,59)(H,55,56)/t34-,35-,36-/m0/s1
• InChIKey: MCCFTERZLAOVHV-KVBYWJEESA-N
• XLogP: 3.25
• TPSA: 265.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.94
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 71101129) is (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is COC(=O)CC[C@H](NC(=O)[C@H](CCCNC(=O)CNC(=O)OC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

The InChIKey is MCCFTERZLAOVHV-KVBYWJEESA-N. The full InChI is InChI=1S/C44H54N6O13/c1-60-38(52)22-21-35(40(54)49-36(41(55)56)19-10-11-23-46-43(58)62-26-28-13-4-3-5-14-28)48-39(53)34(20-12-24-45-37(51)25-47-42(57)61-2)50-44(59)63-27-33-31-17-8-6-15-29(31)30-16-7-9-18-32(30)33/h3-9,13-18,33-36H,10-12,19-27H2,1-2H3,(H,45,51)(H,46,58)(H,47,57)(H,48,53)(H,49,54)(H,50,59)(H,55,56)/t34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 874.94 g/mol, XLogP of 3.25, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[2-(methoxycarbonylamino)acetyl]amino]pentanoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 71101129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).