N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C50H63N7O8S — CID 166145412

About N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 166145412) has the molecular formula C50H63N7O8S and a molecular weight of 922.16 g/mol. Its IUPAC name is N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 166145412
• Molecular Formula: C50H63N7O8S
• Molecular Weight: 922.16 g/mol
• Exact Mass: 921.45
• IUPAC Name: N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(O3)C2=O)C2CCCC2)C1
• InChI: InChI=1S/C50H63N7O8S/c1-8-42(58)55-23-20-33(27-55)47(60)54(6)44(31-14-10-11-15-31)46(59)53-37-25-41-52-38(28-66-41)32-18-19-39-35(24-32)36(45(56(39)9-2)34-16-12-21-51-43(34)30(3)63-7)26-50(4,5)29-64-49(62)40-17-13-22-57(65-40)48(37)61/h8,12,16,18-19,21,24,28,30-31,33,37,40,44H,1,9-11,13-15,17,20,22-23,25-27,29H2,2-7H3,(H,53,59)/t30?,33?,37?,40-,44?/m0/s1
• InChIKey: IOEUQIQMRQPEKQ-PMNQWXLQSA-N
• XLogP: 6.68
• TPSA: 165.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.16
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 166145412) is N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)N(C)C(C(=O)NC2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3C(C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(O3)C2=O)C2CCCC2)C1.

What is the InChIKey of N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is IOEUQIQMRQPEKQ-PMNQWXLQSA-N. The full InChI is InChI=1S/C50H63N7O8S/c1-8-42(58)55-23-20-33(27-55)47(60)54(6)44(31-14-10-11-15-31)46(59)53-37-25-41-52-38(28-66-41)32-18-19-39-35(24-32)36(45(56(39)9-2)34-16-12-21-51-43(34)30(3)63-7)26-50(4,5)29-64-49(62)40-17-13-22-57(65-40)48(37)61/h8,12,16,18-19,21,24,28,30-31,33,37,40,44H,1,9-11,13-15,17,20,22-23,25-27,29H2,2-7H3,(H,53,59)/t30?,33?,37?,40-,44?/m0/s1.

What are the key properties of N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 922.16 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopentyl-2-[[(13S)-21-ethyl-20-[2-(1-methoxyethyl)-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,27-dioxa-4-thia-9,21,28-triazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166145412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).