4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide

C23H28Br3ClN10O3 — CID 171343018

About 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 171343018) has the molecular formula C23H28Br3ClN10O3 and a molecular weight of 767.71 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 171343018
• Molecular Formula: C23H28Br3ClN10O3
• Molecular Weight: 767.71 g/mol
• Exact Mass: 763.96
• IUPAC Name: 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: NC1NC[C@H](O)[C@@]2(N1)[C@H]1[C@H](CN3C(=O)c4cc(Br)cn4[C@H]4NC(N)N[C@@]413)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H]2Cl
• InChI: InChI=1S/C23H28Br3ClN10O3/c24-7-1-12-18(40)37-6-9-8(3-30-17(39)11-2-10(25)16(26)32-11)15(27)22(13(38)4-31-20(28)34-22)14(9)23(37)19(36(12)5-7)33-21(29)35-23/h1-2,5,8-9,13-15,19-21,31-35,38H,3-4,6,28-29H2,(H,30,39)/t8-,9+,13-,14+,15-,19+,20?,21?,22+,23-/m0/s1
• InChIKey: IMUIGBUXYRLUTQ-ZNMUXNMSSA-N
• XLogP: -0.36
• TPSA: 190.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.71
LogP ≤ 5	-0.36
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-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide (CID 171343018) is 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide is NC1NC[C@H](O)[C@@]2(N1)[C@H]1[C@H](CN3C(=O)c4cc(Br)cn4[C@H]4NC(N)N[C@@]413)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@@H]2Cl.

What is the InChIKey of 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is IMUIGBUXYRLUTQ-ZNMUXNMSSA-N. The full InChI is InChI=1S/C23H28Br3ClN10O3/c24-7-1-12-18(40)37-6-9-8(3-30-17(39)11-2-10(25)16(26)32-11)15(27)22(13(38)4-31-20(28)34-22)14(9)23(37)19(36(12)5-7)33-21(29)35-23/h1-2,5,8-9,13-15,19-21,31-35,38H,3-4,6,28-29H2,(H,30,39)/t8-,9+,13-,14+,15-,19+,20?,21?,22+,23-/m0/s1.

What are the key properties of 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 767.71 g/mol, XLogP of -0.36, 3 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[[(1'S,4S,5S,5'R,14'S,15'R,16'S,18'R)-2,3'-diamino-8'-bromo-16'-chloro-5-hydroxy-11'-oxospiro[1,3-diazinane-4,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-7,9-diene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 171343018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).