(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C56H85N11O13S — CID 46218839

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 46218839) has the molecular formula C56H85N11O13S and a molecular weight of 1152.43 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 46218839
• Molecular Formula: C56H85N11O13S
• Molecular Weight: 1152.43 g/mol
• Exact Mass: 1151.60
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C56H85N11O13S/c1-8-32(6)46(54(77)65-44(56(79)80)27-35-28-59-38-19-13-12-18-36(35)38)66-50(73)39(20-14-15-23-57)60-51(74)41(24-30(2)3)62-53(76)43(26-34-16-10-9-11-17-34)63-49(72)40(21-22-45(69)70)61-52(75)42(25-31(4)5)64-55(78)47(33(7)68)67-48(71)37(58)29-81/h9-13,16-19,28,30-33,37,39-44,46-47,59,68,81H,8,14-15,20-27,29,57-58H2,1-7H3,(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,78)(H,65,77)(H,66,73)(H,67,71)(H,69,70)(H,79,80)/t32-,33+,37-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1
• InChIKey: KHRBZKIHCBEDRJ-NFOZSYPSSA-N
• XLogP: 0.69
• TPSA: 395.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.43
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 46218839) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is KHRBZKIHCBEDRJ-NFOZSYPSSA-N. The full InChI is InChI=1S/C56H85N11O13S/c1-8-32(6)46(54(77)65-44(56(79)80)27-35-28-59-38-19-13-12-18-36(35)38)66-50(73)39(20-14-15-23-57)60-51(74)41(24-30(2)3)62-53(76)43(26-34-16-10-9-11-17-34)63-49(72)40(21-22-45(69)70)61-52(75)42(25-31(4)5)64-55(78)47(33(7)68)67-48(71)37(58)29-81/h9-13,16-19,28,30-33,37,39-44,46-47,59,68,81H,8,14-15,20-27,29,57-58H2,1-7H3,(H,60,74)(H,61,75)(H,62,76)(H,63,72)(H,64,78)(H,65,77)(H,66,73)(H,67,71)(H,69,70)(H,79,80)/t32-,33+,37-,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1152.43 g/mol, XLogP of 0.69, 36 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 46218839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).