2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

C45H62N10O11S — CID 12000418

About 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 12000418) has the molecular formula C45H62N10O11S and a molecular weight of 951.12 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 12000418
• Molecular Formula: C45H62N10O11S
• Molecular Weight: 951.12 g/mol
• Exact Mass: 950.43
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N1CCN(C(=O)[C@@H](N)CS)[C@@H](Cc2ccccc2)C1=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C45H62N10O11S/c1-26(2)20-31(39(60)49-24-38(58)59)51-41(62)33-14-9-17-53(33)44(65)32(23-37(48)57)52-40(61)30(15-16-36(47)56)50-42(63)34(21-27-10-5-3-6-11-27)54-18-19-55(43(64)29(46)25-67)35(45(54)66)22-28-12-7-4-8-13-28/h3-8,10-13,26,29-35,67H,9,14-25,46H2,1-2H3,(H2,47,56)(H2,48,57)(H,49,60)(H,50,63)(H,51,62)(H,52,61)(H,58,59)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: WVKCBYZROYXQAH-POFDKVPJSA-N
• XLogP: -2.03
• TPSA: 326.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.12
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 12000418) is 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)N1CCN(C(=O)[C@@H](N)CS)[C@@H](Cc2ccccc2)C1=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is WVKCBYZROYXQAH-POFDKVPJSA-N. The full InChI is InChI=1S/C45H62N10O11S/c1-26(2)20-31(39(60)49-24-38(58)59)51-41(62)33-14-9-17-53(33)44(65)32(23-37(48)57)52-40(61)30(15-16-36(47)56)50-42(63)34(21-27-10-5-3-6-11-27)54-18-19-55(43(64)29(46)25-67)35(45(54)66)22-28-12-7-4-8-13-28/h3-8,10-13,26,29-35,67H,9,14-25,46H2,1-2H3,(H2,47,56)(H2,48,57)(H,49,60)(H,50,63)(H,51,62)(H,52,61)(H,58,59)/t29-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 951.12 g/mol, XLogP of -2.03, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 12000418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).