tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

C52H71N7O8S — CID 166144622

About tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166144622) has the molecular formula C52H71N7O8S and a molecular weight of 954.25 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 166144622
• Molecular Formula: C52H71N7O8S
• Molecular Weight: 954.25 g/mol
• Exact Mass: 953.51
• IUPAC Name: tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: C=C(CC)/C(=C1/CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)Cc2nc(cs2)-c2ccc(C)c1c2)c1cccnc1[C@H](C)O
• InChI: InChI=1S/C52H71N7O8S/c1-13-31(4)43(36-16-14-21-53-44(36)33(6)60)38-26-52(10,11)29-66-49(64)39-17-15-22-59(56-39)48(63)40(25-42-54-41(28-68-42)34-19-18-32(5)37(38)24-34)55-46(61)45(30(2)3)57(12)47(62)35-20-23-58(27-35)50(65)67-51(7,8)9/h14,16,18-19,21,24,28,30,33,35,39-40,45,56,60H,4,13,15,17,20,22-23,25-27,29H2,1-3,5-12H3,(H,55,61)/b43-38+/t33-,35?,39-,40-,45-/m0/s1
• InChIKey: OXBWLFXGXWWGDM-QYUJNWCOSA-N
• XLogP: 7.68
• TPSA: 183.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.25
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 166144622) is tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is C=C(CC)/C(=C1/CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)Cc2nc(cs2)-c2ccc(C)c1c2)c1cccnc1[C@H](C)O.

What is the InChIKey of tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is OXBWLFXGXWWGDM-QYUJNWCOSA-N. The full InChI is InChI=1S/C52H71N7O8S/c1-13-31(4)43(36-16-14-21-53-44(36)33(6)60)38-26-52(10,11)29-66-49(64)39-17-15-22-59(56-39)48(63)40(25-42-54-41(28-68-42)34-19-18-32(5)37(38)24-34)55-46(61)45(30(2)3)57(12)47(62)35-20-23-58(27-35)50(65)67-51(7,8)9/h14,16,18-19,21,24,28,30,33,35,39-40,45,56,60H,4,13,15,17,20,22-23,25-27,29H2,1-3,5-12H3,(H,55,61)/b43-38+/t33-,35?,39-,40-,45-/m0/s1.

What are the key properties of tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 954.25 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-1-[[(7S,13S,19E)-19-[1-[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methylidenebutylidene]-17,17,21-trimethyl-8,14-dioxo-15-oxa-4-thia-9,25,26-triazatetracyclo[18.3.1.12,5.19,13]hexacosa-1(24),2,5(26),20,22-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166144622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).