methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate

C26H43N7O7 — CID 58481703

IUPACmethyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
SMILESCN[C@H]1CCCn2cc(nn2)COC[C@@H](C(=O)NC(C)(C)C(=O)OC)NC(=O)C(C)(C)NC(=O)C(C)(C)CC1=O
InChIInChI=1S/C26H43N7O7/c1-24(2)12-19(34)17(27-7)10-9-11-33-13-16(31-32-33)14-40-15-18(20(35)29-26(5,6)23(38)39-8)28-22(37)25(3,4)30-21(24)36/h13,17-18,27H,9-12,14-15H2,1-8H3,(H,28,37)(H,29,35)(H,30,36)/t17-,18-/m0/s1
InChIKeyRLIQFGWCQIJHPW-ROUUACIJSA-N
MW565.67 g/mol
LogP-0.39
Rot. Bonds4

About methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate

methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate (PubChem CID 58481703) has the molecular formula C26H43N7O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
PubChem CID58481703
Molecular FormulaC26H43N7O7
Molecular Weight565.67 g/mol
Exact Mass565.32
IUPAC Namemethyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
SMILESCN[C@H]1CCCn2cc(nn2)COC[C@@H](C(=O)NC(C)(C)C(=O)OC)NC(=O)C(C)(C)NC(=O)C(C)(C)CC1=O
InChIInChI=1S/C26H43N7O7/c1-24(2)12-19(34)17(27-7)10-9-11-33-13-16(31-32-33)14-40-15-18(20(35)29-26(5,6)23(38)39-8)28-22(37)25(3,4)30-21(24)36/h13,17-18,27H,9-12,14-15H2,1-8H3,(H,28,37)(H,29,35)(H,30,36)/t17-,18-/m0/s1
InChIKeyRLIQFGWCQIJHPW-ROUUACIJSA-N
XLogP-0.39
TPSA182.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate (CID 58481703) is methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate is CN[C@H]1CCCn2cc(nn2)COC[C@@H](C(=O)NC(C)(C)C(=O)OC)NC(=O)C(C)(C)NC(=O)C(C)(C)CC1=O.
What is the InChIKey of methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
The InChIKey is RLIQFGWCQIJHPW-ROUUACIJSA-N. The full InChI is InChI=1S/C26H43N7O7/c1-24(2)12-19(34)17(27-7)10-9-11-33-13-16(31-32-33)14-40-15-18(20(35)29-26(5,6)23(38)39-8)28-22(37)25(3,4)30-21(24)36/h13,17-18,27H,9-12,14-15H2,1-8H3,(H,28,37)(H,29,35)(H,30,36)/t17-,18-/m0/s1.
What are the key properties of methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate has a molecular weight of 565.67 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(5S,14S)-8,8,11,11-tetramethyl-5-(methylamino)-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate is sourced from PubChem (CID 58481703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).