(3S)-3-amino-N-hydroxy-4-[(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]butanamide

C23H29N3O6 — CID 59316121

IUPAC(3S)-3-amino-N-hydroxy-4-[(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]butanamide
SMILESCOc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](C[C@H](N)CC(=O)NO)OCCC2
InChIInChI=1S/C23H29N3O6/c1-30-18-10-15-5-4-8-31-21(12-17(24)13-22(27)26-29)23(28)25-19-6-2-3-7-20(19)32-14-16(9-15)11-18/h2-3,6-7,9-11,17,21,29H,4-5,8,12-14,24H2,1H3,(H,25,28)(H,26,27)/t17-,21+/m0/s1
InChIKeyIRMFNJKKFCCSAL-LAUBAEHRSA-N
MW443.50 g/mol
LogP2.16
Rot. Bonds5

About (3S)-3-amino-N-hydroxy-4-[(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]butanamide

(3S)-3-amino-N-hydroxy-4-[(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]butanamide (PubChem CID 59316121) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3S)-3-amino-N-hydroxy-4-[(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]butanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-hydroxy-4-[(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]butanamide
PubChem CID59316121
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(3S)-3-amino-N-hydroxy-4-[(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]butanamide
SMILESCOc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](C[C@H](N)CC(=O)NO)OCCC2
InChIInChI=1S/C23H29N3O6/c1-30-18-10-15-5-4-8-31-21(12-17(24)13-22(27)26-29)23(28)25-19-6-2-3-7-20(19)32-14-16(9-15)11-18/h2-3,6-7,9-11,17,21,29H,4-5,8,12-14,24H2,1H3,(H,25,28)(H,26,27)/t17-,21+/m0/s1
InChIKeyIRMFNJKKFCCSAL-LAUBAEHRSA-N
XLogP2.16
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.16
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-4-[(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]butanamide?
The IUPAC name of (3S)-3-amino-N-hydroxy-4-[(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]butanamide (CID 59316121) is (3S)-3-amino-N-hydroxy-4-[(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]butanamide.
What is the SMILES notation for (3S)-3-amino-N-hydroxy-4-[(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]butanamide?
The canonical SMILES for (3S)-3-amino-N-hydroxy-4-[(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]butanamide is COc1cc2cc(c1)COc1ccccc1NC(=O)[C@@H](C[C@H](N)CC(=O)NO)OCCC2.
What is the InChIKey of (3S)-3-amino-N-hydroxy-4-[(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]butanamide?
The InChIKey is IRMFNJKKFCCSAL-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-30-18-10-15-5-4-8-31-21(12-17(24)13-22(27)26-29)23(28)25-19-6-2-3-7-20(19)32-14-16(9-15)11-18/h2-3,6-7,9-11,17,21,29H,4-5,8,12-14,24H2,1H3,(H,25,28)(H,26,27)/t17-,21+/m0/s1.
What are the key properties of (3S)-3-amino-N-hydroxy-4-[(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]butanamide?
(3S)-3-amino-N-hydroxy-4-[(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]butanamide has a molecular weight of 443.50 g/mol, XLogP of 2.16, 5 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-4-[(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]butanamide is sourced from PubChem (CID 59316121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).