(2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C43H55N7O6 — CID 102106324

About (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 102106324) has the molecular formula C43H55N7O6 and a molecular weight of 765.96 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 102106324
• Molecular Formula: C43H55N7O6
• Molecular Weight: 765.96 g/mol
• Exact Mass: 765.42
• IUPAC Name: (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCC(N)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C43H55N7O6/c1-3-4-5-9-16-33(44)42(55)49(2)38(25-29-19-21-31(51)22-20-29)43(56)50-23-12-18-37(50)41(54)48-36(26-30-27-46-34-17-11-10-15-32(30)34)40(53)47-35(39(45)52)24-28-13-7-6-8-14-28/h6-8,10-11,13-15,17,19-22,27,33,35-38,46,51H,3-5,9,12,16,18,23-26,44H2,1-2H3,(H2,45,52)(H,47,53)(H,48,54)/t33?,35-,36-,37-,38-/m0/s1
• InChIKey: AZQOGAPMOMHPLP-IYZVUASDSA-N
• XLogP: 3.47
• TPSA: 203.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.96
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 102106324) is (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCCCCC(N)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is AZQOGAPMOMHPLP-IYZVUASDSA-N. The full InChI is InChI=1S/C43H55N7O6/c1-3-4-5-9-16-33(44)42(55)49(2)38(25-29-19-21-31(51)22-20-29)43(56)50-23-12-18-37(50)41(54)48-36(26-30-27-46-34-17-11-10-15-32(30)34)40(53)47-35(39(45)52)24-28-13-7-6-8-14-28/h6-8,10-11,13-15,17,19-22,27,33,35-38,46,51H,3-5,9,12,16,18,23-26,44H2,1-2H3,(H2,45,52)(H,47,53)(H,48,54)/t33?,35-,36-,37-,38-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 765.96 g/mol, XLogP of 3.47, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[2-aminooctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102106324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).