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

C28H46N4O5 — CID 163103740

IUPAC(2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC[C@@H](O)c2ccc(cc2)O[C@@H]1C(C)C)N(C)C
InChIInChI=1S/C28H46N4O5/c1-9-17(5)22-26(34)29-15-21(33)19-11-13-20(14-12-19)37-25(16(3)4)23(27(35)30-22)31-28(36)24(32(7)8)18(6)10-2/h11-14,16-18,21-25,33H,9-10,15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t17-,18+,21+,22-,23+,24-,25+/m0/s1
InChIKeyCTPJRCCVGDXRDO-ARCBKAQMSA-N
MW518.70 g/mol
LogP2.25
Rot. Bonds8

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

(2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide (PubChem CID 163103740) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID163103740
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Name(2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC[C@@H](O)c2ccc(cc2)O[C@@H]1C(C)C)N(C)C
InChIInChI=1S/C28H46N4O5/c1-9-17(5)22-26(34)29-15-21(33)19-11-13-20(14-12-19)37-25(16(3)4)23(27(35)30-22)31-28(36)24(32(7)8)18(6)10-2/h11-14,16-18,21-25,33H,9-10,15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t17-,18+,21+,22-,23+,24-,25+/m0/s1
InChIKeyCTPJRCCVGDXRDO-ARCBKAQMSA-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,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide?
The IUPAC name of (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide (CID 163103740) is (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide?
The canonical SMILES for (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide is CC[C@@H](C)[C@@H](C(=O)N[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)NC[C@@H](O)c2ccc(cc2)O[C@@H]1C(C)C)N(C)C.
What is the InChIKey of (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide?
The InChIKey is CTPJRCCVGDXRDO-ARCBKAQMSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-9-17(5)22-26(34)29-15-21(33)19-11-13-20(14-12-19)37-25(16(3)4)23(27(35)30-22)31-28(36)24(32(7)8)18(6)10-2/h11-14,16-18,21-25,33H,9-10,15H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)/t17-,18+,21+,22-,23+,24-,25+/m0/s1.
What are the key properties of (2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide?
(2S,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-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,3R)-N-[(3R,4R,7S,11S)-7-[(2S)-butan-2-yl]-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide is sourced from PubChem (CID 163103740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).