(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C59H95N21O21S2 — CID 25086621

About (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 25086621) has the molecular formula C59H95N21O21S2 and a molecular weight of 1498.67 g/mol. Its IUPAC name is (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 25086621
• Molecular Formula: C59H95N21O21S2
• Molecular Weight: 1498.67 g/mol
• Exact Mass: 1497.65
• IUPAC Name: (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C59H95N21O21S2/c1-5-27(4)46(80-48(90)29-8-6-14-66-29)57(99)76-36(20-45(87)88)53(95)71-30(9-7-15-67-59(63)64)49(91)78-38(23-102)55(97)73-33(16-26(2)3)52(94)72-32(11-13-41(61)82)51(93)75-35(19-44(85)86)54(96)74-34(18-42(62)83)47(89)68-22-43(84)70-31(10-12-40(60)81)50(92)79-39(24-103)56(98)77-37(58(100)101)17-28-21-65-25-69-28/h21,25-27,29-39,46,66,102-103H,5-20,22-24H2,1-4H3,(H2,60,81)(H2,61,82)(H2,62,83)(H,65,69)(H,68,89)(H,70,84)(H,71,95)(H,72,94)(H,73,97)(H,74,96)(H,75,93)(H,76,99)(H,77,98)(H,78,91)(H,79,92)(H,80,90)(H,85,86)(H,87,88)(H,100,101)(H4,63,64,67)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,46-/m0/s1
• InChIKey: FPUNFUJBOCYJAC-PVHUDVDZSA-N
• XLogP: -9.40
• TPSA: 695.48 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.67
LogP ≤ 5	-9.40
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 25086621) is (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is FPUNFUJBOCYJAC-PVHUDVDZSA-N. The full InChI is InChI=1S/C59H95N21O21S2/c1-5-27(4)46(80-48(90)29-8-6-14-66-29)57(99)76-36(20-45(87)88)53(95)71-30(9-7-15-67-59(63)64)49(91)78-38(23-102)55(97)73-33(16-26(2)3)52(94)72-32(11-13-41(61)82)51(93)75-35(19-44(85)86)54(96)74-34(18-42(62)83)47(89)68-22-43(84)70-31(10-12-40(60)81)50(92)79-39(24-103)56(98)77-37(58(100)101)17-28-21-65-25-69-28/h21,25-27,29-39,46,66,102-103H,5-20,22-24H2,1-4H3,(H2,60,81)(H2,61,82)(H2,62,83)(H,65,69)(H,68,89)(H,70,84)(H,71,95)(H,72,94)(H,73,97)(H,74,96)(H,75,93)(H,76,99)(H,77,98)(H,78,91)(H,79,92)(H,80,90)(H,85,86)(H,87,88)(H,100,101)(H4,63,64,67)/t27-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,46-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1498.67 g/mol, XLogP of -9.40, 49 rotatable bonds, 24 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25086621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).