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

C30H49N7O9 — CID 58481730

IUPACmethyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C30H49N7O9/c1-17(2)20-12-23(38)21(33-29(43)46-30(5,6)7)10-9-11-37-14-19(35-36-37)15-45-16-22(27(41)31-13-24(39)44-8)32-28(42)25(18(3)4)34-26(20)40/h14,17-18,20-22,25H,9-13,15-16H2,1-8H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)/t20-,21-,22-,25-/m0/s1
InChIKeyCIPBQRWXXQRZNT-UEOMBKFZSA-N
MW651.76 g/mol
LogP0.63
Rot. Bonds6

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

methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate (PubChem CID 58481730) has the molecular formula C30H49N7O9 and a molecular weight of 651.76 g/mol. Its IUPAC name is methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate
PubChem CID58481730
Molecular FormulaC30H49N7O9
Molecular Weight651.76 g/mol
Exact Mass651.36
IUPAC Namemethyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C30H49N7O9/c1-17(2)20-12-23(38)21(33-29(43)46-30(5,6)7)10-9-11-37-14-19(35-36-37)15-45-16-22(27(41)31-13-24(39)44-8)32-28(42)25(18(3)4)34-26(20)40/h14,17-18,20-22,25H,9-13,15-16H2,1-8H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)/t20-,21-,22-,25-/m0/s1
InChIKeyCIPBQRWXXQRZNT-UEOMBKFZSA-N
XLogP0.63
TPSA208.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate (CID 58481730) is methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1.
What is the InChIKey of methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate?
The InChIKey is CIPBQRWXXQRZNT-UEOMBKFZSA-N. The full InChI is InChI=1S/C30H49N7O9/c1-17(2)20-12-23(38)21(33-29(43)46-30(5,6)7)10-9-11-37-14-19(35-36-37)15-45-16-22(27(41)31-13-24(39)44-8)32-28(42)25(18(3)4)34-26(20)40/h14,17-18,20-22,25H,9-13,15-16H2,1-8H3,(H,31,41)(H,32,42)(H,33,43)(H,34,40)/t20-,21-,22-,25-/m0/s1.
What are the key properties of methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate?
methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate has a molecular weight of 651.76 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5S,8S,11S,14S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9,12-trioxo-8,11-di(propan-2-yl)-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-diene-14-carbonyl]amino]acetate is sourced from PubChem (CID 58481730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).