(4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C54H75N9O9 — CID 176790253

About (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

(4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 176790253) has the molecular formula C54H75N9O9 and a molecular weight of 994.25 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 176790253
• Molecular Formula: C54H75N9O9
• Molecular Weight: 994.25 g/mol
• Exact Mass: 993.57
• IUPAC Name: (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: C=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CN4CC(=C[C@H](O)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)[C@@H]1C
• InChI: InChI=1S/C54H75N9O9/c1-11-45(65)62-32-72-54(35(62)6)19-23-60(24-20-54)52(69)58(9)47(33(3)4)49(66)56-43-30-59-28-37(25-38(64)29-59)36-17-18-44-40(26-36)41(48(61(44)12-2)39-15-13-21-55-46(39)34(5)70-10)27-53(7,8)31-71-51(68)42-16-14-22-63(57-42)50(43)67/h11,13,15,17-18,21,25-26,33-35,38,42-43,47,57,64H,1,12,14,16,19-20,22-24,27-32H2,2-10H3,(H,56,66)/t34-,35-,38-,42-,43-,47-/m0/s1
• InChIKey: DEZVWROBULHFRN-MSYFEBLXSA-N
• XLogP: 4.90
• TPSA: 191.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.25
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 176790253) is (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is C=CC(=O)N1COC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CN4CC(=C[C@H](O)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)[C@@H]1C.

What is the InChIKey of (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is DEZVWROBULHFRN-MSYFEBLXSA-N. The full InChI is InChI=1S/C54H75N9O9/c1-11-45(65)62-32-72-54(35(62)6)19-23-60(24-20-54)52(69)58(9)47(33(3)4)49(66)56-43-30-59-28-37(25-38(64)29-59)36-17-18-44-40(26-36)41(48(61(44)12-2)39-15-13-21-55-46(39)34(5)70-10)27-53(7,8)31-71-51(68)42-16-14-22-63(57-42)50(43)67/h11,13,15,17-18,21,25-26,33-35,38,42-43,47,57,64H,1,12,14,16,19-20,22-24,27-32H2,2-10H3,(H,56,66)/t34-,35-,38-,42-,43-,47-/m0/s1.

What are the key properties of (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

(4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 994.25 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S)-1-[[(4S,8S,14S)-22-ethyl-4-hydroxy-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,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 176790253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).