(4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione

C28H37N3O4 — CID 70686193

IUPAC(4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione
SMILESCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/CCNC2=O
InChIInChI=1S/C28H37N3O4/c1-19(2)22-9-7-8-21(14-22)16-29-17-26(32)25-18-35-11-6-4-5-10-30-27(33)23-12-20(3)13-24(15-23)28(34)31-25/h4,6-9,12-15,19,25-26,29,32H,5,10-11,16-18H2,1-3H3,(H,30,33)(H,31,34)/b6-4+/t25-,26+/m0/s1
InChIKeyGBBLFQQTZWGDGP-RXGYCUGNSA-N
MW479.62 g/mol
LogP3.07
Rot. Bonds6

About (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione

(4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione (PubChem CID 70686193) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione.

Molecular Properties

Compound Name(4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione
PubChem CID70686193
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione
SMILESCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/CCNC2=O
InChIInChI=1S/C28H37N3O4/c1-19(2)22-9-7-8-21(14-22)16-29-17-26(32)25-18-35-11-6-4-5-10-30-27(33)23-12-20(3)13-24(15-23)28(34)31-25/h4,6-9,12-15,19,25-26,29,32H,5,10-11,16-18H2,1-3H3,(H,30,33)(H,31,34)/b6-4+/t25-,26+/m0/s1
InChIKeyGBBLFQQTZWGDGP-RXGYCUGNSA-N
XLogP3.07
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione?
The IUPAC name of (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione (CID 70686193) is (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione.
What is the SMILES notation for (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione?
The canonical SMILES for (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione is Cc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNCc1cccc(C(C)C)c1)COC/C=C/CCNC2=O.
What is the InChIKey of (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione?
The InChIKey is GBBLFQQTZWGDGP-RXGYCUGNSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-19(2)22-9-7-8-21(14-22)16-29-17-26(32)25-18-35-11-6-4-5-10-30-27(33)23-12-20(3)13-24(15-23)28(34)31-25/h4,6-9,12-15,19,25-26,29,32H,5,10-11,16-18H2,1-3H3,(H,30,33)(H,31,34)/b6-4+/t25-,26+/m0/s1.
What are the key properties of (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione?
(4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione has a molecular weight of 479.62 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione is sourced from PubChem (CID 70686193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).