N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide

C47H60N6O8 — CID 171516890

About N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide

N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide (PubChem CID 171516890) has the molecular formula C47H60N6O8 and a molecular weight of 837.03 g/mol. Its IUPAC name is N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide
• PubChem CID: 171516890
• Molecular Formula: C47H60N6O8
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.45
• IUPAC Name: N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide
• SMILES: CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1COC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C47H60N6O8/c1-8-52-40-12-11-30-20-36(40)37(42(52)38-23-48-14-13-31(38)24-59-7)21-47(4,5)27-61-46(58)39-10-9-15-53(50-39)45(57)33(17-29-16-32(30)19-35(54)18-29)22-49-43(55)41(28(2)3)51(6)44(56)34-25-60-26-34/h11-14,16,18-20,23,28,33-34,39,41,50,54H,8-10,15,17,21-22,24-27H2,1-7H3,(H,49,55)/t33-,39+,41+/m1/s1
• InChIKey: GCJHTGDRTUDALY-WTWIXXQOSA-N
• XLogP: 5.27
• TPSA: 164.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide (CID 171516890) is N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1COC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide?

The InChIKey is GCJHTGDRTUDALY-WTWIXXQOSA-N. The full InChI is InChI=1S/C47H60N6O8/c1-8-52-40-12-11-30-20-36(40)37(42(52)38-23-48-14-13-31(38)24-59-7)21-47(4,5)27-61-46(58)39-10-9-15-53(50-39)45(57)33(17-29-16-32(30)19-35(54)18-29)22-49-43(55)41(28(2)3)51(6)44(56)34-25-60-26-34/h11-14,16,18-20,23,28,33-34,39,41,50,54H,8-10,15,17,21-22,24-27H2,1-7H3,(H,49,55)/t33-,39+,41+/m1/s1.

What are the key properties of N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide?

N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide has a molecular weight of 837.03 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8R,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N-methyloxetane-3-carboxamide is sourced from PubChem (CID 171516890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).