(2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

C34H40N4O5 — CID 162949224

IUPAC(2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
SMILESCC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29-,30-,31-/m0/s1
InChIKeyYCOHIMQJGPGODE-JZVHMONDSA-N
MW584.72 g/mol
LogP3.07
Rot. Bonds8

About (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

(2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide (PubChem CID 162949224) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
PubChem CID162949224
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name(2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
SMILESCC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C
InChIInChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29-,30-,31-/m0/s1
InChIKeyYCOHIMQJGPGODE-JZVHMONDSA-N
XLogP3.07
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide (CID 162949224) is (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide is CC(C)[C@@H]1Oc2ccc(cc2)C=CNC(=O)[C@@H]([C@@H](O)c2ccccc2)NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide?
The InChIKey is YCOHIMQJGPGODE-JZVHMONDSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/t27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide?
(2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide has a molecular weight of 584.72 g/mol, XLogP of 3.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-N-[(3S,4S,7R)-7-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 162949224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).