methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate

C51H66N9O10+ — CID 165407494

About methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate

methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate (PubChem CID 165407494) has the molecular formula C51H66N9O10+ and a molecular weight of 965.14 g/mol. Its IUPAC name is methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
• PubChem CID: 165407494
• Molecular Formula: C51H66N9O10+
• Molecular Weight: 965.14 g/mol
• Exact Mass: 964.49
• IUPAC Name: methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H65N9O10/c1-9-57-41-13-12-32-23-37(41)38(45(57)39-25-52-16-14-34(39)28-68-7)24-51(4,5)29-70-60(67)43-11-10-17-59(54-43)48(64)40(21-31-19-35(32)22-36(61)20-31)53-46(62)44(30(2)3)55(6)47(63)33-15-18-56(26-33)50(66)58-27-42(58)49(65)69-8/h12-14,16,19-20,22-23,25,30,33,40,42-44,54H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H-,53,61,62)/p+1/t33-,40-,42+,43+,44-,58?/m0/s1
• InChIKey: BQEOPFXCBIZYCN-XXJBSXKHSA-O
• XLogP: 4.80
• TPSA: 207.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.14
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate (CID 165407494) is methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)N3C[C@@H]3C(=O)OC)C1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

The InChIKey is BQEOPFXCBIZYCN-XXJBSXKHSA-O. The full InChI is InChI=1S/C51H65N9O10/c1-9-57-41-13-12-32-23-37(41)38(45(57)39-25-52-16-14-34(39)28-68-7)24-51(4,5)29-70-60(67)43-11-10-17-59(54-43)48(64)40(21-31-19-35(32)22-36(61)20-31)53-46(62)44(30(2)3)55(6)47(63)33-15-18-56(26-33)50(66)58-27-42(58)49(65)69-8/h12-14,16,19-20,22-23,25,30,33,40,42-44,54H,9-11,15,17-18,21,24,26-29H2,1-8H3,(H-,53,61,62)/p+1/t33-,40-,42+,43+,44-,58?/m0/s1.

What are the key properties of methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate?

methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate has a molecular weight of 965.14 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[(3S)-3-[[(2S)-1-[[(8S,14R)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triaza-15-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carbonyl]aziridine-2-carboxylate is sourced from PubChem (CID 165407494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).