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

C27H42N4O4 — CID 162933061

IUPAC(2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O
InChIInChI=1S/C27H42N4O4/c1-16(2)15-21-25(32)28-14-13-19-9-11-20(12-10-19)35-24(18(5)6)22(26(33)29-21)30-27(34)23(17(3)4)31(7)8/h9-14,16-18,21-24H,15H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1
InChIKeyGLEAVNMWEMDRQC-ZJZGAYNASA-N
MW486.66 g/mol
LogP2.79
Rot. Bonds7

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

(2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide (PubChem CID 162933061) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide
PubChem CID162933061
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Name(2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O
InChIInChI=1S/C27H42N4O4/c1-16(2)15-21-25(32)28-14-13-19-9-11-20(12-10-19)35-24(18(5)6)22(26(33)29-21)30-27(34)23(17(3)4)31(7)8/h9-14,16-18,21-24H,15H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1
InChIKeyGLEAVNMWEMDRQC-ZJZGAYNASA-N
XLogP2.79
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide?
The IUPAC name of (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide (CID 162933061) is (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide?
The canonical SMILES for (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide is CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)C=CNC1=O.
What is the InChIKey of (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide?
The InChIKey is GLEAVNMWEMDRQC-ZJZGAYNASA-N. The full InChI is InChI=1S/C27H42N4O4/c1-16(2)15-21-25(32)28-14-13-19-9-11-20(12-10-19)35-24(18(5)6)22(26(33)29-21)30-27(34)23(17(3)4)31(7)8/h9-14,16-18,21-24H,15H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide?
(2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide has a molecular weight of 486.66 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-methyl-N-[(3S,4S,7S)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]butanamide is sourced from PubChem (CID 162933061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).