(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

C28H46N4O5 — CID 162917913

IUPAC(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC[C@H](O)c2ccc(cc2)O[C@H]1C(C)C)N(C)C
InChIInChI=1S/C28H46N4O5/c1-9-18(6)24(32(7)8)28(36)31-23-25(17(4)5)37-20-12-10-19(11-13-20)22(33)15-29-26(34)21(14-16(2)3)30-27(23)35/h10-13,16-18,21-25,33H,9,14-15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t18-,21+,22-,23-,24-,25-/m0/s1
InChIKeyOWDHNXMNGADUCP-XDYAYZMVSA-N
MW518.70 g/mol
LogP2.25
Rot. Bonds8

About (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide (PubChem CID 162917913) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
PubChem CID162917913
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Name(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC[C@H](O)c2ccc(cc2)O[C@H]1C(C)C)N(C)C
InChIInChI=1S/C28H46N4O5/c1-9-18(6)24(32(7)8)28(36)31-23-25(17(4)5)37-20-12-10-19(11-13-20)22(33)15-29-26(34)21(14-16(2)3)30-27(23)35/h10-13,16-18,21-25,33H,9,14-15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t18-,21+,22-,23-,24-,25-/m0/s1
InChIKeyOWDHNXMNGADUCP-XDYAYZMVSA-N
XLogP2.25
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide (CID 162917913) is (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NC[C@H](O)c2ccc(cc2)O[C@H]1C(C)C)N(C)C.
What is the InChIKey of (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
The InChIKey is OWDHNXMNGADUCP-XDYAYZMVSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-9-18(6)24(32(7)8)28(36)31-23-25(17(4)5)37-20-12-10-19(11-13-20)22(33)15-29-26(34)21(14-16(2)3)30-27(23)35/h10-13,16-18,21-25,33H,9,14-15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t18-,21+,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
(2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide has a molecular weight of 518.70 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(dimethylamino)-N-[(3S,4S,7R,11R)-11-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide is sourced from PubChem (CID 162917913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).