4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide

C22H23Br4ClN10O4 — CID 163102419

About 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 163102419) has the molecular formula C22H23Br4ClN10O4 and a molecular weight of 846.56 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 163102419
• Molecular Formula: C22H23Br4ClN10O4
• Molecular Weight: 846.56 g/mol
• Exact Mass: 841.83
• IUPAC Name: 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: NC1=N[C@@H]2O[C@@H]3N=C(N)N[C@@]34[C@@H](Cl)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]4[C@]2(O)N1
• InChI: InChI=1S/C22H23Br4ClN10O4/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(40)18(35-20(29)37-22)41-17(21)34-19(28)36-21/h1-2,5-6,11-12,17-18,32-33,40H,3-4H2,(H,30,38)(H,31,39)(H3,28,34,36)(H3,29,35,37)/t5-,6-,11-,12+,17+,18-,21+,22-/m1/s1
• InChIKey: HTYVZJHSQDIKIM-PNLBTWTRSA-N
• XLogP: 0.97
• TPSA: 220.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.56
LogP ≤ 5	0.97
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,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide (CID 163102419) is 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide is NC1=N[C@@H]2O[C@@H]3N=C(N)N[C@@]34[C@@H](Cl)[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H]4[C@]2(O)N1.

What is the InChIKey of 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is HTYVZJHSQDIKIM-PNLBTWTRSA-N. The full InChI is InChI=1S/C22H23Br4ClN10O4/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(40)18(35-20(29)37-22)41-17(21)34-19(28)36-21/h1-2,5-6,11-12,17-18,32-33,40H,3-4H2,(H,30,38)(H,31,39)(H3,28,34,36)(H3,29,35,37)/t5-,6-,11-,12+,17+,18-,21+,22-/m1/s1.

What are the key properties of 4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide?

4,5-dibromo-N-[[(1R,2S,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 846.56 g/mol, XLogP of 0.97, 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,3S,4S,5R,6R,10R,12S)-8,14-diamino-2-chloro-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-6-hydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163102419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).