(2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide

C50H59N7O7 — CID 165407523

About (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide

(2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide (PubChem CID 165407523) has the molecular formula C50H59N7O7 and a molecular weight of 870.06 g/mol. Its IUPAC name is (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide
• PubChem CID: 165407523
• Molecular Formula: C50H59N7O7
• Molecular Weight: 870.06 g/mol
• Exact Mass: 869.45
• IUPAC Name: (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide
• SMILES: C=CC(=O)N1CCC2(CCN([C@H](C(=O)N[C@H]3Cc4cccc(c4)-c4ccc5c(c4)c4c(n5C)-c5cccnc5[C@@H](OC)C4C(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C2=O)C1
• InChI: InChI=1S/C50H59N7O7/c1-8-38(58)55-22-18-50(27-55)19-23-56(48(50)62)42(29(2)3)45(59)52-36-25-30-12-9-13-31(24-30)32-16-17-37-34(26-32)39-40(44(63-7)41-33(14-10-20-51-41)43(39)54(37)6)49(4,5)28-64-47(61)35-15-11-21-57(53-35)46(36)60/h8-10,12-14,16-17,20,24,26,29,35-36,40,42,44,53H,1,11,15,18-19,21-23,25,27-28H2,2-7H3,(H,52,59)/t35-,36-,40?,42-,44-,50?/m0/s1
• InChIKey: IVCXGHJQJXKGLX-XEOAPRLBSA-N
• XLogP: 5.46
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide?

The IUPAC name of (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide (CID 165407523) is (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide.

What is the SMILES notation for (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide?

The canonical SMILES for (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide is C=CC(=O)N1CCC2(CCN([C@H](C(=O)N[C@H]3Cc4cccc(c4)-c4ccc5c(c4)c4c(n5C)-c5cccnc5[C@@H](OC)C4C(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C2=O)C1.

What is the InChIKey of (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide?

The InChIKey is IVCXGHJQJXKGLX-XEOAPRLBSA-N. The full InChI is InChI=1S/C50H59N7O7/c1-8-38(58)55-22-18-50(27-55)19-23-56(48(50)62)42(29(2)3)45(59)52-36-25-30-12-9-13-31(24-30)32-16-17-37-34(26-32)39-40(44(63-7)41-33(14-10-20-51-41)43(39)54(37)6)49(4,5)28-64-47(61)35-15-11-21-57(53-35)46(36)60/h8-10,12-14,16-17,20,24,26,29,35-36,40,42,44,53H,1,11,15,18-19,21-23,25,27-28H2,2-7H3,(H,52,59)/t35-,36-,40?,42-,44-,50?/m0/s1.

What are the key properties of (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide?

(2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide has a molecular weight of 870.06 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(10S,16S,22S)-10-methoxy-12,12,34-trimethyl-15,21-dioxo-14-oxa-8,20,34,36-tetrazaheptacyclo[27.3.1.13,32.116,20.124,28.02,11.04,9]hexatriaconta-1(32),2,4(9),5,7,24(35),25,27,29(33),30-decaen-22-yl]-3-methyl-2-(1-oxo-7-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-2-yl)butanamide is sourced from PubChem (CID 165407523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).