2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C34H53N7O12S3 — CID 91265533

About 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91265533) has the molecular formula C34H53N7O12S3 and a molecular weight of 848.04 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 91265533
• Molecular Formula: C34H53N7O12S3
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.29
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C1NC(=O)CC(C=CCCSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)OC(=O)C(C(C)C)NC(=O)C2NC(=O)C(CSC2C)NC1=O
• InChI: InChI=1S/C34H53N7O12S3/c1-16(2)26-31(48)38-21-14-54-18(5)28(41-30(21)47)32(49)40-27(17(3)4)34(52)53-19(12-24(43)39-26)8-6-7-11-55-56-15-22(29(46)36-13-25(44)45)37-23(42)10-9-20(35)33(50)51/h6,8,16-22,26-28H,7,9-15,35H2,1-5H3,(H,36,46)(H,37,42)(H,38,48)(H,39,43)(H,40,49)(H,41,47)(H,44,45)(H,50,51)
• InChIKey: YOZCTZXIFYZTRN-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 301.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 91265533) is 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)C1NC(=O)CC(C=CCCSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)OC(=O)C(C(C)C)NC(=O)C2NC(=O)C(CSC2C)NC1=O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YOZCTZXIFYZTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N7O12S3/c1-16(2)26-31(48)38-21-14-54-18(5)28(41-30(21)47)32(49)40-27(17(3)4)34(52)53-19(12-24(43)39-26)8-6-7-11-55-56-15-22(29(46)36-13-25(44)45)37-23(42)10-9-20(35)33(50)51/h6,8,16-22,26-28H,7,9-15,35H2,1-5H3,(H,36,46)(H,37,42)(H,38,48)(H,39,43)(H,40,49)(H,41,47)(H,44,45)(H,50,51).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 848.04 g/mol, XLogP of -1.11, 17 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91265533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).