2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide

C80H70N4O6 — CID 174355172

About 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide

2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide (PubChem CID 174355172) has the molecular formula C80H70N4O6 and a molecular weight of 1183.46 g/mol. Its IUPAC name is 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide
• PubChem CID: 174355172
• Molecular Formula: C80H70N4O6
• Molecular Weight: 1183.46 g/mol
• Exact Mass: 1182.53
• IUPAC Name: 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide
• SMILES: C=C(C)C(=O)Nc1cc(C(C)C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)-c2cc3cc(CCc5cc6cc7c(cc6cc5C)-c5ccc6c8c(ccc-7c58)C(=O)N(c5c(C(C)C)cc(NC(=O)C(=C)C)cc5C(C)C)C6=O)c(C)cc3cc2-4)c(C(C)C)c1
• InChI: InChI=1S/C80H70N4O6/c1-37(2)61-33-51(81-75(85)41(9)10)34-62(38(3)4)73(61)83-77(87)57-21-17-53-65-29-47-25-43(13)45(27-49(47)31-67(65)55-19-23-59(79(83)89)71(57)69(53)55)15-16-46-28-50-32-68-56-20-24-60-72-58(22-18-54(70(56)72)66(68)30-48(50)26-44(46)14)78(88)84(80(60)90)74-63(39(5)6)35-52(36-64(74)40(7)8)82-76(86)42(11)12/h17-40H,9,11,15-16H2,1-8,10,12-14H3,(H,81,85)(H,82,86)
• InChIKey: RXPGHUMUENBRIF-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.46
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide (CID 174355172) is 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cc(C(C)C)c(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)-c2cc3cc(CCc5cc6cc7c(cc6cc5C)-c5ccc6c8c(ccc-7c58)C(=O)N(c5c(C(C)C)cc(NC(=O)C(=C)C)cc5C(C)C)C6=O)c(C)cc3cc2-4)c(C(C)C)c1.

What is the InChIKey of 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide?

The InChIKey is RXPGHUMUENBRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N4O6/c1-37(2)61-33-51(81-75(85)41(9)10)34-62(38(3)4)73(61)83-77(87)57-21-17-53-65-29-47-25-43(13)45(27-49(47)31-67(65)55-19-23-59(79(83)89)71(57)69(53)55)15-16-46-28-50-32-68-56-20-24-60-72-58(22-18-54(70(56)72)66(68)30-48(50)26-44(46)14)78(88)84(80(60)90)74-63(39(5)6)35-52(36-64(74)40(7)8)82-76(86)42(11)12/h17-40H,9,11,15-16H2,1-8,10,12-14H3,(H,81,85)(H,82,86).

What are the key properties of 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide?

2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide has a molecular weight of 1183.46 g/mol, XLogP of 19.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[6-methyl-7-[2-[7-methyl-17-[4-(2-methylprop-2-enoylamino)-2,6-di(propan-2-yl)phenyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(21),2(11),3,5,7,9,12(22),13,15(23),19-decaen-6-yl]ethyl]-16,18-dioxo-17-azahexacyclo[13.6.2.02,11.04,9.012,22.019,23]tricosa-1(22),2(11),3,5,7,9,12,14,19(23),20-decaen-17-yl]-3,5-di(propan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 174355172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).