(2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C53H73N9O8 — CID 168983784

About (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

(2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 168983784) has the molecular formula C53H73N9O8 and a molecular weight of 964.22 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 168983784
• Molecular Formula: C53H73N9O8
• Molecular Weight: 964.22 g/mol
• Exact Mass: 963.56
• IUPAC Name: (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CN4CCC=C(C4)c4ccc5c(c4)c4c(n5CC)C5=C(N=CCC5)[C@@H](OC)C4C(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)O[C@@H]1C
• InChI: InChI=1S/C53H73N9O8/c1-10-41(63)61-30-53(70-33(61)5)20-25-59(26-21-53)51(67)57(8)45(32(3)4)48(64)55-39-29-58-23-13-15-35(28-58)34-18-19-40-37(27-34)42-43(47(68-9)44-36(16-12-22-54-44)46(42)60(40)11-2)52(6,7)31-69-50(66)38-17-14-24-62(56-38)49(39)65/h10,15,18-19,22,27,32-33,38-39,43,45,47,56H,1,11-14,16-17,20-21,23-26,28-31H2,2-9H3,(H,55,64)/t33-,38+,39+,43?,45+,47+/m1/s1
• InChIKey: NOWCNAKRWSLXTE-YUELEAJESA-N
• XLogP: 5.30
• TPSA: 170.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.22
LogP ≤ 5	5.30
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 (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 168983784) is (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is C=CC(=O)N1CC2(CCN(C(=O)N(C)[C@H](C(=O)N[C@H]3CN4CCC=C(C4)c4ccc5c(c4)c4c(n5CC)C5=C(N=CCC5)[C@@H](OC)C4C(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)CC2)O[C@@H]1C.

What is the InChIKey of (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is NOWCNAKRWSLXTE-YUELEAJESA-N. The full InChI is InChI=1S/C53H73N9O8/c1-10-41(63)61-30-53(70-33(61)5)20-25-59(26-21-53)51(67)57(8)45(32(3)4)48(64)55-39-29-58-23-13-15-35(28-58)34-18-19-40-37(27-34)42-43(47(68-9)44-36(16-12-22-54-44)46(42)60(40)11-2)52(6,7)31-69-50(66)38-17-14-24-62(56-38)49(39)65/h10,15,18-19,22,27,32-33,38-39,43,45,47,56H,1,11-14,16-17,20-21,23-26,28-31H2,2-9H3,(H,55,64)/t33-,38+,39+,43?,45+,47+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?

(2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 964.22 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(10S,16S,22S)-34-ethyl-10-methoxy-12,12-dimethyl-15,21-dioxo-14-oxa-8,20,24,34,36-pentazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),7,27,29(33),30-heptaen-22-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 168983784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).