cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C42H52N6O5S — CID 176804644

About cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 176804644) has the molecular formula C42H52N6O5S and a molecular weight of 752.98 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 176804644
• Molecular Formula: C42H52N6O5S
• Molecular Weight: 752.98 g/mol
• Exact Mass: 752.37
• IUPAC Name: cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1C[C@]3(C)C[C@@H]3[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H52N6O5S/c1-9-47-32-13-12-25-15-27(32)28(37(47)26-11-10-14-43-35(26)24(4)52-8)17-41(5,6)21-53-40(51)36-29-18-42(29,7)20-48(46-36)39(50)30(16-33-44-31(25)19-54-33)45-38(49)34-22(2)23(34)3/h10-15,19,22-24,29-30,34,36,46H,9,16-18,20-21H2,1-8H3,(H,45,49)/t22-,23+,24-,29+,30-,34?,36-,42-/m0/s1
• InChIKey: STRARGZWZSSSIS-LPBMQMJNSA-N
• XLogP: 6.35
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.98
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 176804644) is cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1C[C@]3(C)C[C@@H]3[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is STRARGZWZSSSIS-LPBMQMJNSA-N. The full InChI is InChI=1S/C42H52N6O5S/c1-9-47-32-13-12-25-15-27(32)28(37(47)26-11-10-14-43-35(26)24(4)52-8)17-41(5,6)21-53-40(51)36-29-18-42(29,7)20-48(46-36)39(50)30(16-33-44-31(25)19-54-33)45-38(49)34-22(2)23(34)3/h10-15,19,22-24,29-30,34,36,46H,9,16-18,20-21H2,1-8H3,(H,45,49)/t22-,23+,24-,29+,30-,34?,36-,42-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 752.98 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(7S,11R,13S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-11,18,18-trimethyl-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 176804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).