N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide

C56H80N10O7 — CID 176790230

About N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide

N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide (PubChem CID 176790230) has the molecular formula C56H80N10O7 and a molecular weight of 1005.32 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide
• PubChem CID: 176790230
• Molecular Formula: C56H80N10O7
• Molecular Weight: 1005.32 g/mol
• Exact Mass: 1004.62
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide
• SMILES: C=CC(=O)N1CCN(C)CC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CN4CCC=C(C4)c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1
• InChI: InChI=1S/C56H80N10O7/c1-11-47(67)64-29-28-60(8)34-56(35-64)21-26-63(27-22-56)54(71)61(9)49(37(3)4)51(68)58-45-33-62-24-14-16-40(32-62)39-19-20-46-42(30-39)43(50(65(46)12-2)41-17-13-23-57-48(41)38(5)72-10)31-55(6,7)36-73-53(70)44-18-15-25-66(59-44)52(45)69/h11,13,16-17,19-20,23,30,37-38,44-45,49,59H,1,12,14-15,18,21-22,24-29,31-36H2,2-10H3,(H,58,68)/t38-,44-,45-,49-/m0/s1
• InChIKey: UKIBZDBGHLINOM-MWJQNXNISA-N
• XLogP: 5.74
• TPSA: 165.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.32
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide (CID 176790230) is N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide is C=CC(=O)N1CCN(C)CC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CN4CCC=C(C4)c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)C1.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide?

The InChIKey is UKIBZDBGHLINOM-MWJQNXNISA-N. The full InChI is InChI=1S/C56H80N10O7/c1-11-47(67)64-29-28-60(8)34-56(35-64)21-26-63(27-22-56)54(71)61(9)49(37(3)4)51(68)58-45-33-62-24-14-16-40(32-62)39-19-20-46-42(30-39)43(50(65(46)12-2)41-17-13-23-57-48(41)38(5)72-10)31-55(6,7)36-73-53(70)44-18-15-25-66(59-44)52(45)69/h11,13,16-17,19-20,23,30,37-38,44-45,49,59H,1,12,14-15,18,21-22,24-29,31-36H2,2-10H3,(H,58,68)/t38-,44-,45-,49-/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide?

N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide has a molecular weight of 1005.32 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,8-dimethyl-11-prop-2-enoyl-3,8,11-triazaspiro[5.6]dodecane-3-carboxamide is sourced from PubChem (CID 176790230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).