N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide

C51H67N7O8 — CID 170087075

About N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide

N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide (PubChem CID 170087075) has the molecular formula C51H67N7O8 and a molecular weight of 906.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide
• PubChem CID: 170087075
• Molecular Formula: C51H67N7O8
• Molecular Weight: 906.14 g/mol
• Exact Mass: 905.51
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CCNC13CCC3)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67N7O8/c1-9-57-41-15-14-33-27-37(41)38(44(57)36-13-10-20-52-42(36)31(4)65-8)28-49(5,6)29-66-48(63)51(64)19-12-22-58(55-51)47(62)40(25-32-23-34(33)26-35(59)24-32)54-45(60)43(30(2)3)56(7)46(61)39-16-21-53-50(39)17-11-18-50/h10,13-15,20,23-24,26-27,30-31,39-40,43,53,55,59,64H,9,11-12,16-19,21-22,25,28-29H2,1-8H3,(H,54,60)/t31-,39?,40-,43-,51-/m0/s1
• InChIKey: YTOBXZRVZXYYLC-UMDICRJNSA-N
• XLogP: 5.79
• TPSA: 187.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.14
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide (CID 170087075) is N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1CCNC13CCC3)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide?

The InChIKey is YTOBXZRVZXYYLC-UMDICRJNSA-N. The full InChI is InChI=1S/C51H67N7O8/c1-9-57-41-15-14-33-27-37(41)38(44(57)36-13-10-20-52-42(36)31(4)65-8)28-49(5,6)29-66-48(63)51(64)19-12-22-58(55-51)47(62)40(25-32-23-34(33)26-35(59)24-32)54-45(60)43(30(2)3)56(7)46(61)39-16-21-53-50(39)17-11-18-50/h10,13-15,20,23-24,26-27,30-31,39-40,43,53,55,59,64H,9,11-12,16-19,21-22,25,28-29H2,1-8H3,(H,54,60)/t31-,39?,40-,43-,51-/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide?

N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide has a molecular weight of 906.14 g/mol, XLogP of 5.79, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-22-ethyl-4,14-dihydroxy-21-[2-[(1S)-1-methoxyethyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-5-azaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 170087075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).