[[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium

C52H64N11O10+ — CID 162763138

About [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium

[[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium (PubChem CID 162763138) has the molecular formula C52H64N11O10+ and a molecular weight of 1003.15 g/mol. Its IUPAC name is [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium.

Molecular Properties

• Compound Name: [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium
• PubChem CID: 162763138
• Molecular Formula: C52H64N11O10+
• Molecular Weight: 1003.15 g/mol
• Exact Mass: 1002.48
• IUPAC Name: [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N[N+](=O)[C@H]3N[C@@H]3C(=O)OC)cn1)C(=O)N1CCC[C@@H](NC(=O)OCC(C)(C)C2)N1
• InChI: InChI=1S/C52H63N11O10/c1-9-61-41-15-12-31-23-36(41)37(45(61)38-26-53-17-16-32(38)27-71-7)24-52(4,5)28-73-51(69)56-42-11-10-18-62(59-42)49(67)40(21-30-19-33(31)22-35(64)20-30)55-47(65)44(29(2)3)60(6)48(66)39-14-13-34(25-54-39)58-63(70)46-43(57-46)50(68)72-8/h12-17,19-20,22-23,25-26,29,40,42-44,46,57,59H,9-11,18,21,24,27-28H2,1-8H3,(H3-,55,56,58,64,65,66,69,70)/p+1/t40-,42-,43-,44-,46+/m0/s1
• InChIKey: YNSFRUBPHRJOBJ-TYVMPSSBSA-O
• XLogP: 4.80
• TPSA: 260.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.15
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium?

The IUPAC name of [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium (CID 162763138) is [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium.

What is the SMILES notation for [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium?

The canonical SMILES for [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N[N+](=O)[C@H]3N[C@@H]3C(=O)OC)cn1)C(=O)N1CCC[C@@H](NC(=O)OCC(C)(C)C2)N1.

What is the InChIKey of [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium?

The InChIKey is YNSFRUBPHRJOBJ-TYVMPSSBSA-O. The full InChI is InChI=1S/C52H63N11O10/c1-9-61-41-15-12-31-23-36(41)37(45(61)38-26-53-17-16-32(38)27-71-7)24-52(4,5)28-73-51(69)56-42-11-10-18-62(59-42)49(67)40(21-30-19-33(31)22-35(64)20-30)55-47(65)44(29(2)3)60(6)48(66)39-14-13-34(25-54-39)58-63(70)46-43(57-46)50(68)72-8/h12-17,19-20,22-23,25-26,29,40,42-44,46,57,59H,9-11,18,21,24,27-28H2,1-8H3,(H3-,55,56,58,64,65,66,69,70)/p+1/t40-,42-,43-,44-,46+/m0/s1.

What are the key properties of [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium?

[[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium has a molecular weight of 1003.15 g/mol, XLogP of 4.80, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[[(2S)-1-[[(8S,14S)-23-ethyl-4-hydroxy-22-[4-(methoxymethyl)-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,15,23,29-tetrazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-3-pyridinyl]amino]-[(2R,3S)-3-methoxycarbonylaziridin-2-yl]-oxoazanium is sourced from PubChem (CID 162763138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).