(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C68H113N23O24 — CID 25082392

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25082392) has the molecular formula C68H113N23O24 and a molecular weight of 1636.79 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25082392
• Molecular Formula: C68H113N23O24
• Molecular Weight: 1636.79 g/mol
• Exact Mass: 1635.83
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C68H113N23O24/c1-12-30(5)50(71)64(111)89-44(27-92)63(110)86-38(16-19-45(69)93)58(105)80-36(11)57(104)90-51(29(3)4)65(112)82-33(8)54(101)78-34(9)56(103)87-42(23-37-25-74-28-77-37)61(108)81-35(10)55(102)84-40(18-21-49(98)99)60(107)91-52(31(6)13-2)66(113)88-43(24-46(70)94)62(109)85-39(17-20-48(96)97)59(106)79-32(7)53(100)76-26-47(95)83-41(67(114)115)15-14-22-75-68(72)73/h25,28-36,38-44,50-52,92H,12-24,26-27,71H2,1-11H3,(H2,69,93)(H2,70,94)(H,74,77)(H,76,100)(H,78,101)(H,79,106)(H,80,105)(H,81,108)(H,82,112)(H,83,95)(H,84,102)(H,85,109)(H,86,110)(H,87,103)(H,88,113)(H,89,111)(H,90,104)(H,91,107)(H,96,97)(H,98,99)(H,114,115)(H4,72,73,75)/t30-,31-,32-,33-,34-,35-,36-,38-,39-,40-,41-,42-,43-,44-,50-,51-,52-/m0/s1
• InChIKey: CEBACEDNFJLBSN-PJJJQBKGSA-N
• XLogP: -9.97
• TPSA: 773.91 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.79
LogP ≤ 5	-9.97
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	24

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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 25082392) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CEBACEDNFJLBSN-PJJJQBKGSA-N. The full InChI is InChI=1S/C68H113N23O24/c1-12-30(5)50(71)64(111)89-44(27-92)63(110)86-38(16-19-45(69)93)58(105)80-36(11)57(104)90-51(29(3)4)65(112)82-33(8)54(101)78-34(9)56(103)87-42(23-37-25-74-28-77-37)61(108)81-35(10)55(102)84-40(18-21-49(98)99)60(107)91-52(31(6)13-2)66(113)88-43(24-46(70)94)62(109)85-39(17-20-48(96)97)59(106)79-32(7)53(100)76-26-47(95)83-41(67(114)115)15-14-22-75-68(72)73/h25,28-36,38-44,50-52,92H,12-24,26-27,71H2,1-11H3,(H2,69,93)(H2,70,94)(H,74,77)(H,76,100)(H,78,101)(H,79,106)(H,80,105)(H,81,108)(H,82,112)(H,83,95)(H,84,102)(H,85,109)(H,86,110)(H,87,103)(H,88,113)(H,89,111)(H,90,104)(H,91,107)(H,96,97)(H,98,99)(H,114,115)(H4,72,73,75)/t30-,31-,32-,33-,34-,35-,36-,38-,39-,40-,41-,42-,43-,44-,50-,51-,52-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1636.79 g/mol, XLogP of -9.97, 54 rotatable bonds, 25 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25082392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).