(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C48H77N13O16S — CID 11672559

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11672559) has the molecular formula C48H77N13O16S and a molecular weight of 1124.29 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11672559
• Molecular Formula: C48H77N13O16S
• Molecular Weight: 1124.29 g/mol
• Exact Mass: 1123.53
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C48H77N13O16S/c1-25(2)38(61-40(69)28(50)15-17-35(62)63)46(75)57-29(13-8-9-20-49)41(70)56-31(19-22-78-4)43(72)60-34(24-37(66)67)44(73)54-26(3)39(68)55-30(16-18-36(64)65)42(71)59-33(23-27-11-6-5-7-12-27)45(74)58-32(47(76)77)14-10-21-53-48(51)52/h5-7,11-12,25-26,28-34,38H,8-10,13-24,49-50H2,1-4H3,(H,54,73)(H,55,68)(H,56,70)(H,57,75)(H,58,74)(H,59,71)(H,60,72)(H,61,69)(H,62,63)(H,64,65)(H,66,67)(H,76,77)(H4,51,52,53)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
• InChIKey: GJEVCCPEHADZNB-MRUTUVJXSA-N
• XLogP: -3.66
• TPSA: 498.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.29
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 11672559) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GJEVCCPEHADZNB-MRUTUVJXSA-N. The full InChI is InChI=1S/C48H77N13O16S/c1-25(2)38(61-40(69)28(50)15-17-35(62)63)46(75)57-29(13-8-9-20-49)41(70)56-31(19-22-78-4)43(72)60-34(24-37(66)67)44(73)54-26(3)39(68)55-30(16-18-36(64)65)42(71)59-33(23-27-11-6-5-7-12-27)45(74)58-32(47(76)77)14-10-21-53-48(51)52/h5-7,11-12,25-26,28-34,38H,8-10,13-24,49-50H2,1-4H3,(H,54,73)(H,55,68)(H,56,70)(H,57,75)(H,58,74)(H,59,71)(H,60,72)(H,61,69)(H,62,63)(H,64,65)(H,66,67)(H,76,77)(H4,51,52,53)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1124.29 g/mol, XLogP of -3.66, 39 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11672559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).