(2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide

C46H60N6O8 — CID 166145322

About (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide

(2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide (PubChem CID 166145322) has the molecular formula C46H60N6O8 and a molecular weight of 825.02 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide
• PubChem CID: 166145322
• Molecular Formula: C46H60N6O8
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.45
• IUPAC Name: (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@@H](NC(C)=O)C(C)(C)OC)C(=O)N1CCC[C@@H](CC(=O)OCC(C)(C)C2)N1
• InChI: InChI=1S/C46H60N6O8/c1-10-51-38-16-15-30-23-35(38)36(41(51)34-14-11-17-47-40(34)27(2)58-8)25-45(4,5)26-60-39(55)24-32-13-12-18-52(50-32)44(57)37(21-29-19-31(30)22-33(54)20-29)49-43(56)42(48-28(3)53)46(6,7)59-9/h11,14-17,19-20,22-23,27,32,37,42,50,54H,10,12-13,18,21,24-26H2,1-9H3,(H,48,53)(H,49,56)/t27-,32-,37-,42+/m0/s1
• InChIKey: AUCXKNPJLUABMT-DWZATIBZSA-N
• XLogP: 5.77
• TPSA: 173.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide?

The IUPAC name of (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide (CID 166145322) is (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@@H](NC(C)=O)C(C)(C)OC)C(=O)N1CCC[C@@H](CC(=O)OCC(C)(C)C2)N1.

What is the InChIKey of (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide?

The InChIKey is AUCXKNPJLUABMT-DWZATIBZSA-N. The full InChI is InChI=1S/C46H60N6O8/c1-10-51-38-16-15-30-23-35(38)36(41(51)34-14-11-17-47-40(34)27(2)58-8)25-45(4,5)26-60-39(55)24-32-13-12-18-52(50-32)44(57)37(21-29-19-31(30)22-33(54)20-29)49-43(56)42(48-28(3)53)46(6,7)59-9/h11,14-17,19-20,22-23,27,32,37,42,50,54H,10,12-13,18,21,24-26H2,1-9H3,(H,48,53)(H,49,56)/t27-,32-,37-,42+/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide?

(2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide has a molecular weight of 825.02 g/mol, XLogP of 5.77, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(8S,14S)-23-ethyl-4-hydroxy-22-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-19,19-dimethyl-9,16-dioxo-17-oxa-10,23,29-triazapentacyclo[19.5.2.12,6.110,14.024,28]triaconta-1(27),2,4,6(30),21,24(28),25-heptaen-8-yl]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 166145322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).