4,5-dibromo-N-[[(1R,2S,6R,10R,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

C22H23Br4ClN10O4 — CID 24879692

IUPAC4,5-dibromo-N-[[(1R,2S,6R,10R,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
SMILESNC1=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
InChIInChI=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(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/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)/t5-,6-,11+,12+,17-,18+,21+,22-/m1/s1
InChIKeyNDKURSLTVHZNHX-HDXYHMFUSA-N
MW846.56 g/mol
LogP0.66
Rot. Bonds6

About 4,5-dibromo-N-[[(1R,2S,6R,10R,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

4,5-dibromo-N-[[(1R,2S,6R,10R,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 (PubChem CID 24879692) has the molecular formula C22H23Br4ClN10O4 and a molecular weight of 846.56 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1R,2S,6R,10R,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.

Molecular Properties

Compound Name4,5-dibromo-N-[[(1R,2S,6R,10R,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
PubChem CID24879692
Molecular FormulaC22H23Br4ClN10O4
Molecular Weight846.56 g/mol
Exact Mass841.83
IUPAC Name4,5-dibromo-N-[[(1R,2S,6R,10R,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
SMILESNC1=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
InChIInChI=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(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/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)/t5-,6-,11+,12+,17-,18+,21+,22-/m1/s1
InChIKeyNDKURSLTVHZNHX-HDXYHMFUSA-N
XLogP0.66
TPSA222.27 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.56
LogP ≤ 50.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,5-dibromo-N-[[(1R,2S,6R,10R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(1R,2S,6R,10R,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?
The IUPAC name of 4,5-dibromo-N-[[(1R,2S,6R,10R,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 (CID 24879692) is 4,5-dibromo-N-[[(1R,2S,6R,10R,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.
What is the SMILES notation for 4,5-dibromo-N-[[(1R,2S,6R,10R,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?
The canonical SMILES for 4,5-dibromo-N-[[(1R,2S,6R,10R,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 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.
What is the InChIKey of 4,5-dibromo-N-[[(1R,2S,6R,10R,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?
The InChIKey is NDKURSLTVHZNHX-HDXYHMFUSA-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(41)17(34-19(28)36-22)37(21)20(29)35-18(21)40/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)/t5-,6-,11+,12+,17-,18+,21+,22-/m1/s1.
What are the key properties of 4,5-dibromo-N-[[(1R,2S,6R,10R,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?
4,5-dibromo-N-[[(1R,2S,6R,10R,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 has a molecular weight of 846.56 g/mol, XLogP of 0.66, 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,6R,10R,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 is sourced from PubChem (CID 24879692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).