(2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide

C56H76N8O9S — CID 170066283

About (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide

(2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide (PubChem CID 170066283) has the molecular formula C56H76N8O9S and a molecular weight of 1037.34 g/mol. Its IUPAC name is (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide
• PubChem CID: 170066283
• Molecular Formula: C56H76N8O9S
• Molecular Weight: 1037.34 g/mol
• Exact Mass: 1036.55
• IUPAC Name: (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1S(=O)C(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C56H76N8O9S/c1-13-62-44-21-20-36-28-40(44)41(49(62)39-16-14-22-57-46(39)33(4)72-12)29-56(8,9)31-73-54(70)42-17-15-23-63(59-42)52(68)43(26-34-24-37(36)27-38(65)25-34)58-51(67)47(32(2)3)61(11)45(66)30-60(10)53(69)50-48(35-18-19-35)64(50)74(71)55(5,6)7/h14,16,20-22,24-25,27-28,32-33,35,42-43,47-48,50,59,65H,13,15,17-19,23,26,29-31H2,1-12H3,(H,58,67)/t33-,42-,43-,47-,48+,50+,64?,74?/m0/s1
• InChIKey: RXODHDPZULMWOS-BAMWHYBXSA-N
• XLogP: 6.32
• TPSA: 195.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.34
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The IUPAC name of (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide (CID 170066283) is (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide.

What is the SMILES notation for (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The canonical SMILES for (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1S(=O)C(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

The InChIKey is RXODHDPZULMWOS-BAMWHYBXSA-N. The full InChI is InChI=1S/C56H76N8O9S/c1-13-62-44-21-20-36-28-40(44)41(49(62)39-16-14-22-57-46(39)33(4)72-12)29-56(8,9)31-73-54(70)42-17-15-23-63(59-42)52(68)43(26-34-24-37(36)27-38(65)25-34)58-51(67)47(32(2)3)61(11)45(66)30-60(10)53(69)50-48(35-18-19-35)64(50)74(71)55(5,6)7/h14,16,20-22,24-25,27-28,32-33,35,42-43,47-48,50,59,65H,13,15,17-19,23,26,29-31H2,1-12H3,(H,58,67)/t33-,42-,43-,47-,48+,50+,64?,74?/m0/s1.

What are the key properties of (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide?

(2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide has a molecular weight of 1037.34 g/mol, XLogP of 6.32, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-1-tert-butylsulfinyl-3-cyclopropyl-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]-N-methylaziridine-2-carboxamide is sourced from PubChem (CID 170066283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).