(3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide

C50H67N7O7 — CID 162122462

About (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (PubChem CID 162122462) has the molecular formula C50H67N7O7 and a molecular weight of 878.13 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide
• PubChem CID: 162122462
• Molecular Formula: C50H67N7O7
• Molecular Weight: 878.13 g/mol
• Exact Mass: 877.51
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide
• SMILES: CCC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)C)n4CC)CC(C)(C)COC(=O)[C@H](C)NN(C)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H67N7O7/c1-12-42(59)56-20-18-34(27-56)47(61)54(10)44(30(5)6)46(60)52-40-23-32-21-35(24-36(58)22-32)33-16-17-41-38(25-33)39(45(57(41)13-2)37-15-14-19-51-43(37)29(3)4)26-50(8,9)28-64-49(63)31(7)53-55(11)48(40)62/h14-17,19,21-22,24-25,29-31,34,40,44,53,58H,12-13,18,20,23,26-28H2,1-11H3,(H,52,60)/t31-,34-,40-,44-/m0/s1
• InChIKey: ZHPCJWTWUHMUDI-YXSKHXBNSA-N
• XLogP: 6.47
• TPSA: 166.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (CID 162122462) is (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide is CCC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)C)n4CC)CC(C)(C)COC(=O)[C@H](C)NN(C)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide?

The InChIKey is ZHPCJWTWUHMUDI-YXSKHXBNSA-N. The full InChI is InChI=1S/C50H67N7O7/c1-12-42(59)56-20-18-34(27-56)47(61)54(10)44(30(5)6)46(60)52-40-23-32-21-35(24-36(58)22-32)33-16-17-41-38(25-33)39(45(57(41)13-2)37-15-14-19-51-43(37)29(3)4)26-50(8,9)28-64-49(63)31(7)53-55(11)48(40)62/h14-17,19,21-22,24-25,29-31,34,40,44,53,58H,12-13,18,20,23,26-28H2,1-11H3,(H,52,60)/t31-,34-,40-,44-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide has a molecular weight of 878.13 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,12S)-20-ethyl-4-hydroxy-10,12,16,16-tetramethyl-9,13-dioxo-19-(2-propan-2-yl-3-pyridinyl)-14-oxa-10,11,20-triazatetracyclo[16.5.2.12,6.021,25]hexacosa-1(24),2,4,6(26),18,21(25),22-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 162122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).