(2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide

C51H65N7O6S — CID 171517150

About (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide

(2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide (PubChem CID 171517150) has the molecular formula C51H65N7O6S and a molecular weight of 904.19 g/mol. Its IUPAC name is (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide
• PubChem CID: 171517150
• Molecular Formula: C51H65N7O6S
• Molecular Weight: 904.19 g/mol
• Exact Mass: 903.47
• IUPAC Name: (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C[C@@H]1OCCC1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H65N7O6S/c1-9-57-42-20-19-34-25-37(42)38(47(57)36-17-13-22-52-45(36)32(4)62-8)27-51(5,6)30-64-50(61)39-18-14-23-58(55-39)49(60)40(26-44-53-41(34)29-65-44)54-48(59)46(31(2)3)56(7)28-43-35(21-24-63-43)33-15-11-10-12-16-33/h10-13,15-17,19-20,22,25,29,31-32,35,39-40,43,46,55H,9,14,18,21,23-24,26-28,30H2,1-8H3,(H,54,59)/t32-,35?,39-,40-,43-,46-/m0/s1
• InChIKey: GWVJBAHBRNHBSN-BJZDTHJMSA-N
• XLogP: 7.73
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.19
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide?

The IUPAC name of (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide (CID 171517150) is (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C[C@@H]1OCCC1c1ccccc1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide?

The InChIKey is GWVJBAHBRNHBSN-BJZDTHJMSA-N. The full InChI is InChI=1S/C51H65N7O6S/c1-9-57-42-20-19-34-25-37(42)38(47(57)36-17-13-22-52-45(36)32(4)62-8)27-51(5,6)30-64-50(61)39-18-14-23-58(55-39)49(60)40(26-44-53-41(34)29-65-44)54-48(59)46(31(2)3)56(7)28-43-35(21-24-63-43)33-15-11-10-12-16-33/h10-13,15-17,19-20,22,25,29,31-32,35,39-40,43,46,55H,9,14,18,21,23-24,26-28,30H2,1-8H3,(H,54,59)/t32-,35?,39-,40-,43-,46-/m0/s1.

What are the key properties of (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide?

(2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide has a molecular weight of 904.19 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(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]-3-methyl-2-[methyl-[[(2R)-3-phenyloxolan-2-yl]methyl]amino]butanamide is sourced from PubChem (CID 171517150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).