buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride

C48H62N12O19 — CID 91515140

About buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride

buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride (PubChem CID 91515140) has the molecular formula C48H62N12O19 and a molecular weight of 1111.09 g/mol. Its IUPAC name is buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride.

Molecular Properties

• Compound Name: buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride
• PubChem CID: 91515140
• Molecular Formula: C48H62N12O19
• Molecular Weight: 1111.09 g/mol
• Exact Mass: 1110.43
• IUPAC Name: buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride
• SMILES: C#CC#COO[NH2+]CCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OC(C)[C@H](C(N)=O)NC1=O.CCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCC(C(N)=O)NC1=O.[H-]
• InChI: InChI=1S/C26H30N6O11.C22H30N6O8.H/c1-3-4-13-41-43-28-12-6-5-7-18-26(38)31-22(23(27)35)15(2)42-20-10-8-16(32(39)40)14-17(20)24(36)29-19(25(37)30-18)9-11-21(33)34;1-2-3-4-5-15-21(33)27-17(19(23)31)11-24-14-7-6-12(28(35)36)10-13(14)20(32)25-16(22(34)26-15)8-9-18(29)30;/h1,8,10,14-15,18-19,22,28H,5-7,9,11-12H2,2H3,(H2,27,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34);6-7,10,15-17,24H,2-5,8-9,11H2,1H3,(H2,23,31)(H,25,32)(H,26,34)(H,27,33)(H,29,30);/q;;-1/p+1/t15?,18?,19?,22-;;/m1../s1
• InChIKey: NITQRQUOOIXRAR-QMYMXVEMSA-O
• XLogP: -1.88
• TPSA: 477.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.09
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride?

The IUPAC name of buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride (CID 91515140) is buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride.

What is the SMILES notation for buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride?

The canonical SMILES for buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride is C#CC#COO[NH2+]CCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OC(C)[C@H](C(N)=O)NC1=O.CCCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2NCC(C(N)=O)NC1=O.[H-].

What is the InChIKey of buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride?

The InChIKey is NITQRQUOOIXRAR-QMYMXVEMSA-O. The full InChI is InChI=1S/C26H30N6O11.C22H30N6O8.H/c1-3-4-13-41-43-28-12-6-5-7-18-26(38)31-22(23(27)35)15(2)42-20-10-8-16(32(39)40)14-17(20)24(36)29-19(25(37)30-18)9-11-21(33)34;1-2-3-4-5-15-21(33)27-17(19(23)31)11-24-14-7-6-12(28(35)36)10-13(14)20(32)25-16(22(34)26-15)8-9-18(29)30;/h1,8,10,14-15,18-19,22,28H,5-7,9,11-12H2,2H3,(H2,27,35)(H,29,36)(H,30,37)(H,31,38)(H,33,34);6-7,10,15-17,24H,2-5,8-9,11H2,1H3,(H2,23,31)(H,25,32)(H,26,34)(H,27,33)(H,29,30);/q;;-1/p+1/t15?,18?,19?,22-;;/m1../s1.

What are the key properties of buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride?

buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride has a molecular weight of 1111.09 g/mol, XLogP of -1.88, 21 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diynylperoxy-[4-[(4R)-4-carbamoyl-10-(2-carboxyethyl)-3-methyl-15-nitro-6,9,12-trioxo-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-7-yl]butyl]azanium;3-(4-carbamoyl-15-nitro-6,9,12-trioxo-7-pentyl-2,5,8,11-tetrazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl)propanoic acid;hydride is sourced from PubChem (CID 91515140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).