4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C48H79N11O13S — CID 162711105

About 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 162711105) has the molecular formula C48H79N11O13S and a molecular weight of 1050.29 g/mol. Its IUPAC name is 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 162711105
• Molecular Formula: C48H79N11O13S
• Molecular Weight: 1050.29 g/mol
• Exact Mass: 1049.56
• IUPAC Name: 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC
• InChI: InChI=1S/C48H79N11O13S/c1-7-27(5)39(59-48(72)40(28(6)8-2)58-46(70)36(24-61)57-41(65)31(50)25-73)47(71)56-35(22-37(51)62)45(69)55-34(21-29-14-10-9-11-15-29)44(68)54-33(17-18-38(63)64)43(67)53-32(16-12-13-19-49)42(66)52-30(23-60)20-26(3)4/h9-11,14-15,23,26-28,30-36,39-40,61,73H,7-8,12-13,16-22,24-25,49-50H2,1-6H3,(H2,51,62)(H,52,66)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,65)(H,58,70)(H,59,72)(H,63,64)/t27-,28-,30-,31-,32-,33?,34-,35?,36-,39-,40-/m0/s1
• InChIKey: FXYFJYOYKBXOJN-QZFFKXJFSA-N
• XLogP: -2.44
• TPSA: 402.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.29
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 162711105) is 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@H](C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CC(C)C)[C@@H](C)CC.

What is the InChIKey of 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FXYFJYOYKBXOJN-QZFFKXJFSA-N. The full InChI is InChI=1S/C48H79N11O13S/c1-7-27(5)39(59-48(72)40(28(6)8-2)58-46(70)36(24-61)57-41(65)31(50)25-73)47(71)56-35(22-37(51)62)45(69)55-34(21-29-14-10-9-11-15-29)44(68)54-33(17-18-38(63)64)43(67)53-32(16-12-13-19-49)42(66)52-30(23-60)20-26(3)4/h9-11,14-15,23,26-28,30-36,39-40,61,73H,7-8,12-13,16-22,24-25,49-50H2,1-6H3,(H2,51,62)(H,52,66)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,65)(H,58,70)(H,59,72)(H,63,64)/t27-,28-,30-,31-,32-,33?,34-,35?,36-,39-,40-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1050.29 g/mol, XLogP of -2.44, 36 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[4-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162711105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).