4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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

C22H24Br4N10O5 — CID 102028887

IUPAC4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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
SMILESNC1=N[C@H]2O[C@H]3N=C(N)N[C@]34[C@H](O)[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
InChIInChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11-,12-,17-,18+,21-,22+/m1/s1
InChIKeyMJHZRZBAUGHJOJ-MWYLASRXSA-N
MW828.11 g/mol
LogP-0.28
Rot. Bonds6

About 4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 102028887) has the molecular formula C22H24Br4N10O5 and a molecular weight of 828.11 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 Name4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 CID102028887
Molecular FormulaC22H24Br4N10O5
Molecular Weight828.11 g/mol
Exact Mass823.87
IUPAC Name4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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
SMILESNC1=N[C@H]2O[C@H]3N=C(N)N[C@]34[C@H](O)[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
InChIInChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11-,12-,17-,18+,21-,22+/m1/s1
InChIKeyMJHZRZBAUGHJOJ-MWYLASRXSA-N
XLogP-0.28
TPSA240.29 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.11
LogP ≤ 5-0.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze 4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 102028887) is 4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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](O)[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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 MJHZRZBAUGHJOJ-MWYLASRXSA-N. The full InChI is InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 828.11 g/mol, XLogP of -0.28, 6 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[(1R,2R,3S,4R,5R,6S,10S,12R)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-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 102028887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).