2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

C23H23N5O3S — CID 166652780

IUPAC2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(CCC#CNO)cc1)=N[C@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C23H23N5O3S/c1-13-14(2)32-23-20(13)21(17-9-7-16(8-10-17)6-4-5-11-24-31)25-18(12-19(29)30)22-27-26-15(3)28(22)23/h7-10,18,24,31H,4,6,12H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyKOHITQGIOQRNRW-GOSISDBHSA-N
MW449.54 g/mol
LogP3.49
Rot. Bonds5

About 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid

2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (PubChem CID 166652780) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
PubChem CID166652780
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(CCC#CNO)cc1)=N[C@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C23H23N5O3S/c1-13-14(2)32-23-20(13)21(17-9-7-16(8-10-17)6-4-5-11-24-31)25-18(12-19(29)30)22-27-26-15(3)28(22)23/h7-10,18,24,31H,4,6,12H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyKOHITQGIOQRNRW-GOSISDBHSA-N
XLogP3.49
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The IUPAC name of 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid (CID 166652780) is 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid.
What is the SMILES notation for 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The canonical SMILES for 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is Cc1sc2c(c1C)C(c1ccc(CCC#CNO)cc1)=N[C@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
The InChIKey is KOHITQGIOQRNRW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-13-14(2)32-23-20(13)21(17-9-7-16(8-10-17)6-4-5-11-24-31)25-18(12-19(29)30)22-27-26-15(3)28(22)23/h7-10,18,24,31H,4,6,12H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid?
2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid has a molecular weight of 449.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-7-[4-[4-(hydroxyamino)but-3-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid is sourced from PubChem (CID 166652780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).