N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C22H23Br4ClN10O4 — CID 101432370

IUPACN-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC(O)([C@H]2[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](Cl)[C@@]23NC(N)=NC3O)C=N1
InChIInChI=1S/C22H23Br4ClN10O4/c23-8-1-10(33-14(8)25)16(38)30-3-6-7(4-31-17(39)11-2-9(24)15(26)34-11)13(27)22(18(40)35-20(29)37-22)12(6)21(41)5-32-19(28)36-21/h1-2,5-7,12-13,18,33-34,40-41H,3-4H2,(H2,28,36)(H,30,38)(H,31,39)(H3,29,35,37)/t6-,7-,12-,13+,18?,21?,22+/m1/s1
InChIKeyHOAGAHDTNBKRJL-DDQSGQPUSA-N
MW846.56 g/mol
LogP1.09
Rot. Bonds7

About N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 101432370) has the molecular formula C22H23Br4ClN10O4 and a molecular weight of 846.56 g/mol. Its IUPAC name is N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID101432370
Molecular FormulaC22H23Br4ClN10O4
Molecular Weight846.56 g/mol
Exact Mass841.83
IUPAC NameN-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC(O)([C@H]2[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](Cl)[C@@]23NC(N)=NC3O)C=N1
InChIInChI=1S/C22H23Br4ClN10O4/c23-8-1-10(33-14(8)25)16(38)30-3-6-7(4-31-17(39)11-2-9(24)15(26)34-11)13(27)22(18(40)35-20(29)37-22)12(6)21(41)5-32-19(28)36-21/h1-2,5-7,12-13,18,33-34,40-41H,3-4H2,(H2,28,36)(H,30,38)(H,31,39)(H3,29,35,37)/t6-,7-,12-,13+,18?,21?,22+/m1/s1
InChIKeyHOAGAHDTNBKRJL-DDQSGQPUSA-N
XLogP1.09
TPSA231.39 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.56
LogP ≤ 51.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 101432370) is N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is NC1=NC(O)([C@H]2[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](Cl)[C@@]23NC(N)=NC3O)C=N1.
What is the InChIKey of N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is HOAGAHDTNBKRJL-DDQSGQPUSA-N. The full InChI is InChI=1S/C22H23Br4ClN10O4/c23-8-1-10(33-14(8)25)16(38)30-3-6-7(4-31-17(39)11-2-9(24)15(26)34-11)13(27)22(18(40)35-20(29)37-22)12(6)21(41)5-32-19(28)36-21/h1-2,5-7,12-13,18,33-34,40-41H,3-4H2,(H2,28,36)(H,30,38)(H,31,39)(H3,29,35,37)/t6-,7-,12-,13+,18?,21?,22+/m1/s1.
What are the key properties of N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 846.56 g/mol, XLogP of 1.09, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,6S,7S,8S,9S)-2-amino-6-(2-amino-4-hydroxyimidazol-4-yl)-9-chloro-8-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4-hydroxy-1,3-diazaspiro[4.4]non-2-en-7-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 101432370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).