(3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid

C29H41N6O6S+ — CID 57079042

IUPAC(3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H]1CC2C=[N+](CCCCCCNC1=O)c1ccccc12)C(CNS(=O)(=O)c1cnc[nH]1)C(=O)O
InChIInChI=1S/C29H40N6O6S/c1-19(2)13-22(23(29(38)39)15-33-42(40,41)26-16-30-18-32-26)27(36)34-24-14-20-17-35(25-10-6-5-9-21(20)25)12-8-4-3-7-11-31-28(24)37/h5-6,9-10,16-20,22-24,33H,3-4,7-8,11-15H2,1-2H3,(H3-,30,31,32,34,36,37,38,39)/p+1/t20?,22-,23?,24+/m1/s1
InChIKeyOQNWZCYCDFXEDK-BVWUFBLMSA-O
MW601.75 g/mol
LogP2.13
Rot. Bonds10

About (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid

(3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid (PubChem CID 57079042) has the molecular formula C29H41N6O6S+ and a molecular weight of 601.75 g/mol. Its IUPAC name is (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid.

Molecular Properties

Compound Name(3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid
PubChem CID57079042
Molecular FormulaC29H41N6O6S+
Molecular Weight601.75 g/mol
Exact Mass601.28
IUPAC Name(3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@H]1CC2C=[N+](CCCCCCNC1=O)c1ccccc12)C(CNS(=O)(=O)c1cnc[nH]1)C(=O)O
InChIInChI=1S/C29H40N6O6S/c1-19(2)13-22(23(29(38)39)15-33-42(40,41)26-16-30-18-32-26)27(36)34-24-14-20-17-35(25-10-6-5-9-21(20)25)12-8-4-3-7-11-31-28(24)37/h5-6,9-10,16-20,22-24,33H,3-4,7-8,11-15H2,1-2H3,(H3-,30,31,32,34,36,37,38,39)/p+1/t20?,22-,23?,24+/m1/s1
InChIKeyOQNWZCYCDFXEDK-BVWUFBLMSA-O
XLogP2.13
TPSA173.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
The IUPAC name of (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid (CID 57079042) is (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid.
What is the SMILES notation for (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
The canonical SMILES for (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid is CC(C)C[C@@H](C(=O)N[C@H]1CC2C=[N+](CCCCCCNC1=O)c1ccccc12)C(CNS(=O)(=O)c1cnc[nH]1)C(=O)O.
What is the InChIKey of (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
The InChIKey is OQNWZCYCDFXEDK-BVWUFBLMSA-O. The full InChI is InChI=1S/C29H40N6O6S/c1-19(2)13-22(23(29(38)39)15-33-42(40,41)26-16-30-18-32-26)27(36)34-24-14-20-17-35(25-10-6-5-9-21(20)25)12-8-4-3-7-11-31-28(24)37/h5-6,9-10,16-20,22-24,33H,3-4,7-8,11-15H2,1-2H3,(H3-,30,31,32,34,36,37,38,39)/p+1/t20?,22-,23?,24+/m1/s1.
What are the key properties of (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid?
(3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid has a molecular weight of 601.75 g/mol, XLogP of 2.13, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(1H-imidazol-5-ylsulfonylamino)methyl]-5-methyl-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoic acid is sourced from PubChem (CID 57079042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).