(3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide

C22H27N3O6 — CID 59316212

IUPAC(3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide
SMILESCOc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H]([C@@H](N)CC(=O)NO)OCCC2
InChIInChI=1S/C22H27N3O6/c1-29-16-10-14-5-4-8-30-21(17(23)12-20(26)25-28)22(27)24-18-6-2-3-7-19(18)31-13-15(9-14)11-16/h2-3,6-7,9-11,17,21,28H,4-5,8,12-13,23H2,1H3,(H,24,27)(H,25,26)/t17-,21+/m0/s1
InChIKeyGAPUJPPCUPQUEV-LAUBAEHRSA-N
MW429.47 g/mol
LogP1.77
Rot. Bonds4

About (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide

(3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide (PubChem CID 59316212) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide
PubChem CID59316212
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide
SMILESCOc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H]([C@@H](N)CC(=O)NO)OCCC2
InChIInChI=1S/C22H27N3O6/c1-29-16-10-14-5-4-8-30-21(17(23)12-20(26)25-28)22(27)24-18-6-2-3-7-19(18)31-13-15(9-14)11-16/h2-3,6-7,9-11,17,21,28H,4-5,8,12-13,23H2,1H3,(H,24,27)(H,25,26)/t17-,21+/m0/s1
InChIKeyGAPUJPPCUPQUEV-LAUBAEHRSA-N
XLogP1.77
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide?
The IUPAC name of (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide (CID 59316212) is (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide.
What is the SMILES notation for (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide?
The canonical SMILES for (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide is COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H]([C@@H](N)CC(=O)NO)OCCC2.
What is the InChIKey of (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide?
The InChIKey is GAPUJPPCUPQUEV-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-29-16-10-14-5-4-8-30-21(17(23)12-20(26)25-28)22(27)24-18-6-2-3-7-19(18)31-13-15(9-14)11-16/h2-3,6-7,9-11,17,21,28H,4-5,8,12-13,23H2,1H3,(H,24,27)(H,25,26)/t17-,21+/m0/s1.
What are the key properties of (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide?
(3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide has a molecular weight of 429.47 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-hydroxy-3-[(12R)-19-methoxy-11-oxo-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]propanamide is sourced from PubChem (CID 59316212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).