(2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)

C47H58N8O18S2 — CID 161118246

About (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)

(2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide) (PubChem CID 161118246) has the molecular formula C47H58N8O18S2 and a molecular weight of 1087.15 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide).

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)
• PubChem CID: 161118246
• Molecular Formula: C47H58N8O18S2
• Molecular Weight: 1087.15 g/mol
• Exact Mass: 1086.33
• IUPAC Name: (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)
• SMILES: C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)OCCC)C(=O)O)cc1.C[C@H](CC(=O)CCSS)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@@H](CN)C(=O)O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C27H29N5O6.C17H29N3O6S2.3CO2/c1-3-13-32(16-17-5-10-21-20(15-17)25(35)31-27(28)30-21)19-8-6-18(7-9-19)24(34)29-22(26(36)37)11-12-23(33)38-14-4-2;1-9(6-12(21)4-5-28-27)15(23)19-11(3)14(22)7-10(2)16(24)20-13(8-18)17(25)26;3*2-1-3/h1,5-10,15,22H,4,11-14,16H2,2H3,(H,29,34)(H,36,37)(H3,28,30,31,35);9-11,13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,24)(H,25,26);;;/t;9-,10-,11+,13+;;;/m.1.../s1
• InChIKey: UKPKIEFDRRRSRL-ASYUBWIESA-N
• XLogP: 0.49
• TPSA: 425.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.15
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)?

The IUPAC name of (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide) (CID 161118246) is (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide).

What is the SMILES notation for (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)?

The canonical SMILES for (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide) is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)OCCC)C(=O)O)cc1.C[C@H](CC(=O)CCSS)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N[C@@H](CN)C(=O)O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)?

The InChIKey is UKPKIEFDRRRSRL-ASYUBWIESA-N. The full InChI is InChI=1S/C27H29N5O6.C17H29N3O6S2.3CO2/c1-3-13-32(16-17-5-10-21-20(15-17)25(35)31-27(28)30-21)19-8-6-18(7-9-19)24(34)29-22(26(36)37)11-12-23(33)38-14-4-2;1-9(6-12(21)4-5-28-27)15(23)19-11(3)14(22)7-10(2)16(24)20-13(8-18)17(25)26;3*2-1-3/h1,5-10,15,22H,4,11-14,16H2,2H3,(H,29,34)(H,36,37)(H3,28,30,31,35);9-11,13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,24)(H,25,26);;;/t;9-,10-,11+,13+;;;/m.1.../s1.

What are the key properties of (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide)?

(2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide) has a molecular weight of 1087.15 g/mol, XLogP of 0.49, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[(2R,5S)-5-[[(2R)-6-(disulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]propanoic acid;2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxo-5-propoxypentanoic acid;tris(carbon dioxide) is sourced from PubChem (CID 161118246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).