(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C28H25N2O4- — CID 163155693

IUPAC(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC[C@@H](C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc(N([O-])O)c3)C(=O)[C@H]12
InChIInChI=1S/C28H25N2O4/c1-3-15(2)16-11-12-21-22(13-16)24-20-10-5-4-9-19(20)23(21)25-26(24)28(32)29(27(25)31)17-7-6-8-18(14-17)30(33)34/h4-15,23-26,33H,3H2,1-2H3/q-1/t15-,23+,24+,25+,26-/m1/s1
InChIKeyXJXFCYGJGVQJQE-JIKJSKLVSA-N
MW453.52 g/mol
LogP5.29
Rot. Bonds4

About (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 163155693) has the molecular formula C28H25N2O4- and a molecular weight of 453.52 g/mol. Its IUPAC name is (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID163155693
Molecular FormulaC28H25N2O4-
Molecular Weight453.52 g/mol
Exact Mass453.18
IUPAC Name(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC[C@@H](C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc(N([O-])O)c3)C(=O)[C@H]12
InChIInChI=1S/C28H25N2O4/c1-3-15(2)16-11-12-21-22(13-16)24-20-10-5-4-9-19(20)23(21)25-26(24)28(32)29(27(25)31)17-7-6-8-18(14-17)30(33)34/h4-15,23-26,33H,3H2,1-2H3/q-1/t15-,23+,24+,25+,26-/m1/s1
InChIKeyXJXFCYGJGVQJQE-JIKJSKLVSA-N
XLogP5.29
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163155693) is (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CC[C@@H](C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc(N([O-])O)c3)C(=O)[C@H]12.
What is the InChIKey of (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is XJXFCYGJGVQJQE-JIKJSKLVSA-N. The full InChI is InChI=1S/C28H25N2O4/c1-3-15(2)16-11-12-21-22(13-16)24-20-10-5-4-9-19(20)23(21)25-26(24)28(32)29(27(25)31)17-7-6-8-18(14-17)30(33)34/h4-15,23-26,33H,3H2,1-2H3/q-1/t15-,23+,24+,25+,26-/m1/s1.
What are the key properties of (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 453.52 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163155693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).