methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate

C29H48N8O9 — CID 147008581

IUPACmethyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCCC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1
InChIInChI=1S/C29H48N8O9/c1-26(2,3)46-25(43)31-18-12-11-13-37-14-17(35-36-37)15-45-16-19(21(39)33-29(8,9)24(42)44-10)30-22(40)27(4,5)34-23(41)28(6,7)32-20(18)38/h14,18-19H,11-13,15-16H2,1-10H3,(H,30,40)(H,31,43)(H,32,38)(H,33,39)(H,34,41)/t18?,19-/m0/s1
InChIKeyATLFKUNNYUZBGS-GGYWPGCISA-N
MW652.75 g/mol
LogP-0.18
Rot. Bonds4

About methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate

methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate (PubChem CID 147008581) has the molecular formula C29H48N8O9 and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
PubChem CID147008581
Molecular FormulaC29H48N8O9
Molecular Weight652.75 g/mol
Exact Mass652.35
IUPAC Namemethyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCCC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1
InChIInChI=1S/C29H48N8O9/c1-26(2,3)46-25(43)31-18-12-11-13-37-14-17(35-36-37)15-45-16-19(21(39)33-29(8,9)24(42)44-10)30-22(40)27(4,5)34-23(41)28(6,7)32-20(18)38/h14,18-19H,11-13,15-16H2,1-10H3,(H,30,40)(H,31,43)(H,32,38)(H,33,39)(H,34,41)/t18?,19-/m0/s1
InChIKeyATLFKUNNYUZBGS-GGYWPGCISA-N
XLogP-0.18
TPSA220.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate (CID 147008581) is methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCCC(NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1.
What is the InChIKey of methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
The InChIKey is ATLFKUNNYUZBGS-GGYWPGCISA-N. The full InChI is InChI=1S/C29H48N8O9/c1-26(2,3)46-25(43)31-18-12-11-13-37-14-17(35-36-37)15-45-16-19(21(39)33-29(8,9)24(42)44-10)30-22(40)27(4,5)34-23(41)28(6,7)32-20(18)38/h14,18-19H,11-13,15-16H2,1-10H3,(H,30,40)(H,31,43)(H,32,38)(H,33,39)(H,34,41)/t18?,19-/m0/s1.
What are the key properties of methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate?
methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate has a molecular weight of 652.75 g/mol, XLogP of -0.18, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(14S)-8,8,11,11-tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-16-oxa-1,7,10,13,19,20-hexazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]propanoate is sourced from PubChem (CID 147008581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).