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

C23H27Br4ClN10O4 — CID 10102445

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

4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 10102445) has the molecular formula C23H27Br4ClN10O4 and a molecular weight of 862.60 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 10102445
• Molecular Formula: C23H27Br4ClN10O4
• Molecular Weight: 862.60 g/mol
• Exact Mass: 857.86
• IUPAC Name: 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: CO[C@H]1N=C(N)N2[C@H]3NC(N)N[C@@]3(O)[C@@H]3[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](Cl)[C@@]132
• InChI: InChI=1S/C23H27Br4ClN10O4/c1-42-19-22-12(23(41)18(35-20(29)37-23)38(22)21(30)36-19)6(4-31-16(39)10-2-8(24)14(26)33-10)7(13(22)28)5-32-17(40)11-3-9(25)15(27)34-11/h2-3,6-7,12-13,18-20,33-35,37,41H,4-5,29H2,1H3,(H2,30,36)(H,31,39)(H,32,40)/t6-,7-,12+,13+,18+,19+,20?,22+,23+/m0/s1
• InChIKey: URYVXBUATZSTQB-QQJNHJFZSA-N
• XLogP: 0.83
• TPSA: 210.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.60
LogP ≤ 5	0.83
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-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide (CID 10102445) is 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide.

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

The canonical SMILES for 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide is CO[C@H]1N=C(N)N2[C@H]3NC(N)N[C@@]3(O)[C@@H]3[C@@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@H](CNC(=O)c4cc(Br)c(Br)[nH]4)[C@@H](Cl)[C@@]132.

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

The InChIKey is URYVXBUATZSTQB-QQJNHJFZSA-N. The full InChI is InChI=1S/C23H27Br4ClN10O4/c1-42-19-22-12(23(41)18(35-20(29)37-23)38(22)21(30)36-19)6(4-31-16(39)10-2-8(24)14(26)33-10)7(13(22)28)5-32-17(40)11-3-9(25)15(27)34-11/h2-3,6-7,12-13,18-20,33-35,37,41H,4-5,29H2,1H3,(H2,30,36)(H,31,39)(H,32,40)/t6-,7-,12+,13+,18+,19+,20?,22+,23+/m0/s1.

What are the key properties of 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide?

4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 862.60 g/mol, XLogP of 0.83, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[[(1S,2R,6R,10R,11R,12R,13R,14R)-4,8-diamino-14-chloro-13-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-10-hydroxy-2-methoxy-3,5,7,9-tetrazatetracyclo[9.3.0.01,5.06,10]tetradec-3-en-12-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10102445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).