(1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

C47H61N7O7S — CID 162762731

IUPAC(1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
SMILESCCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)N1CC[C@@H](C)C1
InChIInChI=1S/C47H61N7O7S/c1-9-53-35-16-15-29-21-31(35)32(40(53)30-13-11-18-48-38(30)28(5)59-8)22-47(6,7)25-61-46(58)33-14-12-19-54(51-33)45(57)39(41(60-10-2)43-49-34(29)24-62-43)50-42(55)36-27(4)37(36)44(56)52-20-17-26(3)23-52/h11,13,15-16,18,21,24,26-28,33,36-37,39,41,51H,9-10,12,14,17,19-20,22-23,25H2,1-8H3,(H,50,55)/t26-,27-,28+,33+,36-,37-,39+,41+/m1/s1
InChIKeyVDNWWTIANGROHD-QOZUUKLRSA-N
MW868.11 g/mol
LogP6.49
Rot. Bonds9

About (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide

(1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide (PubChem CID 162762731) has the molecular formula C47H61N7O7S and a molecular weight of 868.11 g/mol. Its IUPAC name is (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
PubChem CID162762731
Molecular FormulaC47H61N7O7S
Molecular Weight868.11 g/mol
Exact Mass867.44
IUPAC Name(1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide
SMILESCCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)N1CC[C@@H](C)C1
InChIInChI=1S/C47H61N7O7S/c1-9-53-35-16-15-29-21-31(35)32(40(53)30-13-11-18-48-38(30)28(5)59-8)22-47(6,7)25-61-46(58)33-14-12-19-54(51-33)45(57)39(41(60-10-2)43-49-34(29)24-62-43)50-42(55)36-27(4)37(36)44(56)52-20-17-26(3)23-52/h11,13,15-16,18,21,24,26-28,33,36-37,39,41,51H,9-10,12,14,17,19-20,22-23,25H2,1-8H3,(H,50,55)/t26-,27-,28+,33+,36-,37-,39+,41+/m1/s1
InChIKeyVDNWWTIANGROHD-QOZUUKLRSA-N
XLogP6.49
TPSA157.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.11
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide (CID 162762731) is (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide is CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)[C@@H]1[C@@H](C)[C@H]1C(=O)N1CC[C@@H](C)C1.
What is the InChIKey of (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is VDNWWTIANGROHD-QOZUUKLRSA-N. The full InChI is InChI=1S/C47H61N7O7S/c1-9-53-35-16-15-29-21-31(35)32(40(53)30-13-11-18-48-38(30)28(5)59-8)22-47(6,7)25-61-46(58)33-14-12-19-54(51-33)45(57)39(41(60-10-2)43-49-34(29)24-62-43)50-42(55)36-27(4)37(36)44(56)52-20-17-26(3)23-52/h11,13,15-16,18,21,24,26-28,33,36-37,39,41,51H,9-10,12,14,17,19-20,22-23,25H2,1-8H3,(H,50,55)/t26-,27-,28+,33+,36-,37-,39+,41+/m1/s1.
What are the key properties of (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide?
(1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 868.11 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-N-[(6S,7S,13S)-6-ethoxy-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]-2-methyl-3-[(3R)-3-methylpyrrolidine-1-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162762731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).