(1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide

C50H65N9O7S — CID 167335502

About (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide

(1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide (PubChem CID 167335502) has the molecular formula C50H65N9O7S and a molecular weight of 936.19 g/mol. Its IUPAC name is (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide
• PubChem CID: 167335502
• Molecular Formula: C50H65N9O7S
• Molecular Weight: 936.19 g/mol
• Exact Mass: 935.47
• IUPAC Name: (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)N(C)[C@H](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)C(C)C)[C@H]2CC[C@H]21
• InChI: InChI=1S/C50H65N9O7S/c1-10-42(60)57-22-23-58(40-19-18-39(40)57)49(64)55(8)44(29(3)4)46(61)53-36-25-41-52-37(27-67-41)31-16-17-38-33(24-31)34(45(56(38)11-2)32-14-12-20-51-43(32)30(5)65-9)26-50(6,7)28-66-48(63)35-15-13-21-59(54-35)47(36)62/h10,12,14,16-17,20,24,27,29-30,35-36,39-40,44,54H,1,11,13,15,18-19,21-23,25-26,28H2,2-9H3,(H,53,61)/t30-,35-,36-,39+,40-,44-/m0/s1
• InChIKey: HXZDWYMWSGORPJ-KAAMUXKOSA-N
• XLogP: 6.14
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.19
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
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 (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?

The IUPAC name of (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide (CID 167335502) is (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide.

What is the SMILES notation for (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?

The canonical SMILES for (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](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)C(C)C)[C@H]2CC[C@H]21.

What is the InChIKey of (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?

The InChIKey is HXZDWYMWSGORPJ-KAAMUXKOSA-N. The full InChI is InChI=1S/C50H65N9O7S/c1-10-42(60)57-22-23-58(40-19-18-39(40)57)49(64)55(8)44(29(3)4)46(61)53-36-25-41-52-37(27-67-41)31-16-17-38-33(24-31)34(45(56(38)11-2)32-14-12-20-51-43(32)30(5)65-9)26-50(6,7)28-66-48(63)35-15-13-21-59(54-35)47(36)62/h10,12,14,16-17,20,24,27,29-30,35-36,39-40,44,54H,1,11,13,15,18-19,21-23,25-26,28H2,2-9H3,(H,53,61)/t30-,35-,36-,39+,40-,44-/m0/s1.

What are the key properties of (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide?

(1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide has a molecular weight of 936.19 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R)-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-oxobutan-2-yl]-N-methyl-5-prop-2-enoyl-2,5-diazabicyclo[4.2.0]octane-2-carboxamide is sourced from PubChem (CID 167335502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).