(3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide

C50H65N9O7S — CID 163627973

About (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide

(3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide (PubChem CID 163627973) has the molecular formula C50H65N9O7S and a molecular weight of 936.19 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide
• PubChem CID: 163627973
• Molecular Formula: C50H65N9O7S
• Molecular Weight: 936.19 g/mol
• Exact Mass: 935.47
• IUPAC Name: (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide
• SMILES: C=CC(=O)N(C)[C@@H]1CCCN(C(=O)N(C)[C@@H](C(=C)C)C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1
• InChI: InChI=1S/C50H65N9O7S/c1-11-42(60)55(8)33-16-14-22-57(27-33)49(64)56(9)44(30(3)4)46(61)53-38-25-41-52-39(28-67-41)32-19-20-40-35(24-32)36(45(58(40)12-2)34-17-13-21-51-43(34)31(5)65-10)26-50(6,7)29-66-48(63)37-18-15-23-59(54-37)47(38)62/h11,13,17,19-21,24,28,31,33,37-38,44,54H,1,3,12,14-16,18,22-23,25-27,29H2,2,4-10H3,(H,53,61)/t31-,33+,37-,38-,44-/m0/s1
• InChIKey: HTPZUFLRTBKZEI-BFGROFPGSA-N
• XLogP: 6.31
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide (CID 163627973) is (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide.

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

The canonical SMILES for (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide is C=CC(=O)N(C)[C@@H]1CCCN(C(=O)N(C)[C@@H](C(=C)C)C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1.

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

The InChIKey is HTPZUFLRTBKZEI-BFGROFPGSA-N. The full InChI is InChI=1S/C50H65N9O7S/c1-11-42(60)55(8)33-16-14-22-57(27-33)49(64)56(9)44(30(3)4)46(61)53-38-25-41-52-39(28-67-41)32-19-20-40-35(24-32)36(45(58(40)12-2)34-17-13-21-51-43(34)31(5)65-10)26-50(6,7)29-66-48(63)37-18-15-23-59(54-37)47(38)62/h11,13,17,19-21,24,28,31,33,37-38,44,54H,1,3,12,14-16,18,22-23,25-27,29H2,2,4-10H3,(H,53,61)/t31-,33+,37-,38-,44-/m0/s1.

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

(3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide has a molecular weight of 936.19 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]-N-methyl-3-[methyl(prop-2-enoyl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 163627973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).