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

C22H24Br3ClN10O4 — CID 45267067

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

4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 45267067) has the molecular formula C22H24Br3ClN10O4 and a molecular weight of 767.66 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 45267067
• Molecular Formula: C22H24Br3ClN10O4
• Molecular Weight: 767.66 g/mol
• Exact Mass: 763.92
• IUPAC Name: 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: NC1=N[C@H]2N3C(N)=N[C@@H](O)[C@@]34[C@H]([C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H]4Cl)[C@@]2(O)N1
• InChI: InChI=1S/C22H24Br3ClN10O4/c23-6-1-10(29-3-6)15(37)30-4-7-8(5-31-16(38)11-2-9(24)14(25)32-11)13(26)21-12(7)22(40)17(33-19(27)35-22)36(21)20(28)34-18(21)39/h1-3,7-8,12-13,17-18,29,32,39-40H,4-5H2,(H2,28,34)(H,30,37)(H,31,38)(H3,27,33,35)/t7-,8-,12+,13+,17+,18+,21+,22+/m1/s1
• InChIKey: GPJMZELWJLHNNK-NBXKCEPPSA-N
• XLogP: -0.11
• TPSA: 222.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.66
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide (CID 45267067) is 4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide.

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

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

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

The InChIKey is GPJMZELWJLHNNK-NBXKCEPPSA-N. The full InChI is InChI=1S/C22H24Br3ClN10O4/c23-6-1-10(29-3-6)15(37)30-4-7-8(5-31-16(38)11-2-9(24)14(25)32-11)13(26)21-12(7)22(40)17(33-19(27)35-22)36(21)20(28)34-18(21)39/h1-3,7-8,12-13,17-18,29,32,39-40H,4-5H2,(H2,28,34)(H,30,37)(H,31,38)(H3,27,33,35)/t7-,8-,12+,13+,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-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide?

4,5-dibromo-N-[[(1R,2S,6S,10S,11S,12S,13S,14S)-4,8-diamino-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 767.66 g/mol, XLogP of -0.11, 6 rotatable bonds, 9 hydrogen bond donors, and 10 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-12-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-14-chloro-2,10-dihydroxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradeca-3,7-dien-13-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 45267067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).