cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide

C48H61N7O7S — CID 171391847

About cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 171391847) has the molecular formula C48H61N7O7S and a molecular weight of 880.12 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 171391847
• Molecular Formula: C48H61N7O7S
• Molecular Weight: 880.12 g/mol
• Exact Mass: 879.44
• IUPAC Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc(C#CCN3CCOC[C@@H]3CO)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C48H61N7O7S/c1-8-54-40-14-13-32-20-34(40)36(44(54)35-19-31(23-49-43(35)30(4)60-7)11-9-15-53-17-18-61-25-33(53)24-56)22-48(5,6)27-62-47(59)37-12-10-16-55(52-37)46(58)38(21-41-50-39(32)26-63-41)51-45(57)42-28(2)29(42)3/h13-14,19-20,23,26,28-30,33,37-38,42,52,56H,8,10,12,15-18,21-22,24-25,27H2,1-7H3,(H,51,57)/t28-,29+,30-,33-,37-,38-,42?/m0/s1
• InChIKey: OXNMDFCABBFAJZ-OPEARJKLSA-N
• XLogP: 5.15
• TPSA: 160.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.12
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide (CID 171391847) is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide is CCn1c(-c2cc(C#CCN3CCOC[C@@H]3CO)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is OXNMDFCABBFAJZ-OPEARJKLSA-N. The full InChI is InChI=1S/C48H61N7O7S/c1-8-54-40-14-13-32-20-34(40)36(44(54)35-19-31(23-49-43(35)30(4)60-7)11-9-15-53-17-18-61-25-33(53)24-56)22-48(5,6)27-62-47(59)37-12-10-16-55(52-37)46(58)38(21-41-50-39(32)26-63-41)51-45(57)42-28(2)29(42)3/h13-14,19-20,23,26,28-30,33,37-38,42,52,56H,8,10,12,15-18,21-22,24-25,27H2,1-7H3,(H,51,57)/t28-,29+,30-,33-,37-,38-,42?/m0/s1.

What are the key properties of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 880.12 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[5-[3-[(3S)-3-(hydroxymethyl)morpholin-4-yl]prop-1-ynyl]-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]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 171391847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).