(4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione

C34H41N3O4 — CID 57345932

IUPAC(4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1
InChIKeyBEGCWPHKTGGGNN-HOQOQLLYSA-N
MW555.72 g/mol
LogP4.82
Rot. Bonds7

About (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione

(4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione (PubChem CID 57345932) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione
PubChem CID57345932
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name(4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O
InChIInChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1
InChIKeyBEGCWPHKTGGGNN-HOQOQLLYSA-N
XLogP4.82
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
3-N-[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11549051
1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644705
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1S)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644707
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1R)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644708
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-en-1-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647401
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647402
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647403
N-[(4s,8e,11s)-4-[(1r)-1-Hydroxy-2-{[3-(Propan-2-Yl)benzyl]amino}ethyl]-2,13-Dioxo-11-Phenyl-6-Oxa-3,12-Diazabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraen-16-Yl]-N-Methylmethanesulfonamide
CID 57345931
3-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxypentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 10121628

Frequently Asked Questions

What is the IUPAC name of (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione (CID 57345932) is (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-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](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)CNCc1cccc(C(C)C)c1)NC2=O.
What is the InChIKey of (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione?
The InChIKey is BEGCWPHKTGGGNN-HOQOQLLYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-23(2)27-13-9-10-25(18-27)20-35-21-32(38)31-22-41-15-8-7-14-30(26-11-5-4-6-12-26)36-33(39)28-16-24(3)17-29(19-28)34(40)37-31/h4-13,16-19,23,30-32,35,38H,14-15,20-22H2,1-3H3,(H,36,39)(H,37,40)/b8-7+/t30-,31+,32-/m1/s1.
What are the key properties of (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione?
(4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione has a molecular weight of 555.72 g/mol, XLogP of 4.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8E,11R)-4-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(17),8,14(18),15-tetraene-2,13-dione is sourced from PubChem (CID 57345932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).