4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H25Br4ClF6N10O8 — CID 24879664

About 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 24879664) has the molecular formula C26H25Br4ClF6N10O8 and a molecular weight of 1074.60 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 24879664
• Molecular Formula: C26H25Br4ClF6N10O8
• Molecular Weight: 1074.60 g/mol
• Exact Mass: 1069.82
• IUPAC Name: 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC1=N[C@H]2N3C(N)=N[C@@H](O)[C@@]34[C@H]([C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4Cl)[C@@]2(O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23Br4ClN10O4.2C2HF3O2/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40;2*3-2(4,5)1(6)7/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36);2*(H,6,7)/t5-,6-,11+,12+,17+,18+,21+,22+;;/m1../s1
• InChIKey: FAJSZIQJQRPQNZ-NIQBBVIESA-N
• XLogP: 1.92
• TPSA: 296.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 24879664) is 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC1=N[C@H]2N3C(N)=N[C@@H](O)[C@@]34[C@H]([C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4Cl)[C@@]2(O)N1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FAJSZIQJQRPQNZ-NIQBBVIESA-N. The full InChI is InChI=1S/C22H23Br4ClN10O4.2C2HF3O2/c23-7-1-9(32-13(7)25)15(38)30-3-5-6(4-31-16(39)10-2-8(24)14(26)33-10)12(27)21-11(5)22(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40;2*3-2(4,5)1(6)7/h1-2,5-6,11-12,17-18,32-33,40-41H,3-4H2,(H2,29,35)(H,30,38)(H,31,39)(H3,28,34,36);2*(H,6,7)/t5-,6-,11+,12+,17+,18+,21+,22+;;/m1../s1.

What are the key properties of 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1074.60 g/mol, XLogP of 1.92, 6 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-12-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 24879664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).