(2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide

C28H46N4O4 — CID 165366151

IUPAC(2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)CCNC1=O
InChIInChI=1S/C28H46N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-12,17-19,22-25H,13-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/t22-,23-,24-,25+/m0/s1
InChIKeyQZWYOXVIJAYRDX-OJJQZRKESA-N
MW502.70 g/mol
LogP2.75
Rot. Bonds8

About (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide

(2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide (PubChem CID 165366151) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide
PubChem CID165366151
Molecular FormulaC28H46N4O4
Molecular Weight502.70 g/mol
Exact Mass502.35
IUPAC Name(2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)CCNC1=O
InChIInChI=1S/C28H46N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-12,17-19,22-25H,13-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/t22-,23-,24-,25+/m0/s1
InChIKeyQZWYOXVIJAYRDX-OJJQZRKESA-N
XLogP2.75
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide with MolForge

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Related Compounds

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(2S)-N-[(1S,2R)-3-[[(3S,6S)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
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(3R,6S,9R,12R)-6-cyclohexyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
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(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926682
(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
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(3S,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 56926894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide?
The IUPAC name of (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide (CID 165366151) is (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@@H](C(C)C)Oc2ccc(cc2)CCNC1=O.
What is the InChIKey of (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide?
The InChIKey is QZWYOXVIJAYRDX-OJJQZRKESA-N. The full InChI is InChI=1S/C28H46N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-12,17-19,22-25H,13-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/t22-,23-,24-,25+/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide?
(2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide has a molecular weight of 502.70 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S)-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]pentanamide is sourced from PubChem (CID 165366151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).