(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C52H85N15O18 — CID 10307437

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10307437) has the molecular formula C52H85N15O18 and a molecular weight of 1208.34 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10307437
• Molecular Formula: C52H85N15O18
• Molecular Weight: 1208.34 g/mol
• Exact Mass: 1207.62
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
• InChI: InChI=1S/C52H85N15O18/c1-5-27(4)41(67-45(78)32(17-19-39(73)74)60-43(76)30(14-9-10-20-53)59-42(75)29(54)23-37(55)70)50(83)66-40(26(2)3)49(82)61-31(16-18-38(71)72)44(77)64-36(25-69)48(81)63-34(22-28-12-7-6-8-13-28)46(79)65-35(24-68)47(80)62-33(51(84)85)15-11-21-58-52(56)57/h6-8,12-13,26-27,29-36,40-41,68-69H,5,9-11,14-25,53-54H2,1-4H3,(H2,55,70)(H,59,75)(H,60,76)(H,61,82)(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,83)(H,67,78)(H,71,72)(H,73,74)(H,84,85)(H4,56,57,58)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1
• InChIKey: LQIHJNUMVQYHMH-IEFTZYDASA-N
• XLogP: -6.52
• TPSA: 573.79 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.34
LogP ≤ 5	-6.52
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 10307437) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LQIHJNUMVQYHMH-IEFTZYDASA-N. The full InChI is InChI=1S/C52H85N15O18/c1-5-27(4)41(67-45(78)32(17-19-39(73)74)60-43(76)30(14-9-10-20-53)59-42(75)29(54)23-37(55)70)50(83)66-40(26(2)3)49(82)61-31(16-18-38(71)72)44(77)64-36(25-69)48(81)63-34(22-28-12-7-6-8-13-28)46(79)65-35(24-68)47(80)62-33(51(84)85)15-11-21-58-52(56)57/h6-8,12-13,26-27,29-36,40-41,68-69H,5,9-11,14-25,53-54H2,1-4H3,(H2,55,70)(H,59,75)(H,60,76)(H,61,82)(H,62,80)(H,63,81)(H,64,77)(H,65,79)(H,66,83)(H,67,78)(H,71,72)(H,73,74)(H,84,85)(H4,56,57,58)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,40-,41-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1208.34 g/mol, XLogP of -6.52, 42 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10307437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).