methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C46H69N7O9 — CID 118718354

About methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 118718354) has the molecular formula C46H69N7O9 and a molecular weight of 864.10 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 118718354
• Molecular Formula: C46H69N7O9
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.52
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCN
• InChI: InChI=1S/C46H69N7O9/c1-30(2)25-34(39(54)29-41(56)50-35(26-31(3)4)44(59)52-37(46(61)62-5)28-33-17-10-7-11-18-33)49-40(55)20-13-23-48-43(58)36(27-32-15-8-6-9-16-32)51-45(60)38-19-14-24-53(38)42(57)21-12-22-47/h6-11,15-18,30-31,34-39,54H,12-14,19-29,47H2,1-5H3,(H,48,58)(H,49,55)(H,50,56)(H,51,60)(H,52,59)/t34-,35-,36-,37-,38-,39?/m0/s1
• InChIKey: MIDSCNPYWQVXPP-XMZLAPHDSA-N
• XLogP: 2.05
• TPSA: 238.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 118718354) is methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCN.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The InChIKey is MIDSCNPYWQVXPP-XMZLAPHDSA-N. The full InChI is InChI=1S/C46H69N7O9/c1-30(2)25-34(39(54)29-41(56)50-35(26-31(3)4)44(59)52-37(46(61)62-5)28-33-17-10-7-11-18-33)49-40(55)20-13-23-48-43(58)36(27-32-15-8-6-9-16-32)51-45(60)38-19-14-24-53(38)42(57)21-12-22-47/h6-11,15-18,30-31,34-39,54H,12-14,19-29,47H2,1-5H3,(H,48,58)(H,49,55)(H,50,56)(H,51,60)(H,52,59)/t34-,35-,36-,37-,38-,39?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 864.10 g/mol, XLogP of 2.05, 26 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(4S)-4-[4-[[(2S)-2-[[(2S)-1-(4-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoylamino]-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 118718354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).