[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium

C25H42N7O7+ — CID 58481719

IUPAC[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H]([NH3+])C(=O)CC(C)(C)C(=O)NC(C)(C)C(=O)N1
InChIInChI=1S/C25H41N7O7/c1-23(2)11-18(33)16(26)9-8-10-32-12-15(30-31-32)13-39-14-17(19(34)28-25(5,6)22(37)38-7)27-21(36)24(3,4)29-20(23)35/h12,16-17H,8-11,13-14,26H2,1-7H3,(H,27,36)(H,28,34)(H,29,35)/p+1/t16-,17-/m0/s1
InChIKeyHKNOELFYYKCOMC-IRXDYDNUSA-O
MW552.65 g/mol
LogP-1.37
Rot. Bonds3

About [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium

[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium (PubChem CID 58481719) has the molecular formula C25H42N7O7+ and a molecular weight of 552.65 g/mol. Its IUPAC name is [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium.

Molecular Properties

Compound Name[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium
PubChem CID58481719
Molecular FormulaC25H42N7O7+
Molecular Weight552.65 g/mol
Exact Mass552.31
IUPAC Name[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H]([NH3+])C(=O)CC(C)(C)C(=O)NC(C)(C)C(=O)N1
InChIInChI=1S/C25H41N7O7/c1-23(2)11-18(33)16(26)9-8-10-32-12-15(30-31-32)13-39-14-17(19(34)28-25(5,6)22(37)38-7)27-21(36)24(3,4)29-20(23)35/h12,16-17H,8-11,13-14,26H2,1-7H3,(H,27,36)(H,28,34)(H,29,35)/p+1/t16-,17-/m0/s1
InChIKeyHKNOELFYYKCOMC-IRXDYDNUSA-O
XLogP-1.37
TPSA198.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium?
The IUPAC name of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium (CID 58481719) is [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium.
What is the SMILES notation for [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium?
The canonical SMILES for [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium is COC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H]([NH3+])C(=O)CC(C)(C)C(=O)NC(C)(C)C(=O)N1.
What is the InChIKey of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium?
The InChIKey is HKNOELFYYKCOMC-IRXDYDNUSA-O. The full InChI is InChI=1S/C25H41N7O7/c1-23(2)11-18(33)16(26)9-8-10-32-12-15(30-31-32)13-39-14-17(19(34)28-25(5,6)22(37)38-7)27-21(36)24(3,4)29-20(23)35/h12,16-17H,8-11,13-14,26H2,1-7H3,(H,27,36)(H,28,34)(H,29,35)/p+1/t16-,17-/m0/s1.
What are the key properties of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium?
[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium has a molecular weight of 552.65 g/mol, XLogP of -1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium is sourced from PubChem (CID 58481719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).