(2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide

C51H68N8O7S — CID 170072244

IUPAC(2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N2CCCCC[C@H]2C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C1
InChIInChI=1S/C51H68N8O7S/c1-9-36(45(52-11-3)33(5)65-8)46-38-27-50(6,7)31-66-32-51(30-60)21-16-23-59(55-51)49(64)39(26-43-53-40(29-67-43)34-18-19-41(37(38)25-34)57(46)12-4)54-47(62)42-17-14-13-15-22-58(42)48(63)35-20-24-56(28-35)44(61)10-2/h9-11,18-19,25,29-30,33,35,39,42,55H,1-2,12-17,20-24,26-28,31-32H2,3-8H3,(H,54,62)/b45-36+,52-11+/t33-,35-,39-,42-,51-/m0/s1
InChIKeyMJQGMVUYOKDSAY-AVIRAZIGSA-N
MW937.22 g/mol
LogP6.30
Rot. Bonds11

About (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide

(2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide (PubChem CID 170072244) has the molecular formula C51H68N8O7S and a molecular weight of 937.22 g/mol. Its IUPAC name is (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide
PubChem CID170072244
Molecular FormulaC51H68N8O7S
Molecular Weight937.22 g/mol
Exact Mass936.49
IUPAC Name(2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](C(=O)N2CCCCC[C@H]2C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C1
InChIInChI=1S/C51H68N8O7S/c1-9-36(45(52-11-3)33(5)65-8)46-38-27-50(6,7)31-66-32-51(30-60)21-16-23-59(55-51)49(64)39(26-43-53-40(29-67-43)34-18-19-41(37(38)25-34)57(46)12-4)54-47(62)42-17-14-13-15-22-58(42)48(63)35-20-24-56(28-35)44(61)10-2/h9-11,18-19,25,29-30,33,35,39,42,55H,1-2,12-17,20-24,26-28,31-32H2,3-8H3,(H,54,62)/b45-36+,52-11+/t33-,35-,39-,42-,51-/m0/s1
InChIKeyMJQGMVUYOKDSAY-AVIRAZIGSA-N
XLogP6.30
TPSA167.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.22
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?
The IUPAC name of (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide (CID 170072244) is (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N2CCCCC[C@H]2C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(/C(C=C)=C(/N=C/C)[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C1.
What is the InChIKey of (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?
The InChIKey is MJQGMVUYOKDSAY-AVIRAZIGSA-N. The full InChI is InChI=1S/C51H68N8O7S/c1-9-36(45(52-11-3)33(5)65-8)46-38-27-50(6,7)31-66-32-51(30-60)21-16-23-59(55-51)49(64)39(26-43-53-40(29-67-43)34-18-19-41(37(38)25-34)57(46)12-4)54-47(62)42-17-14-13-15-22-58(42)48(63)35-20-24-56(28-35)44(61)10-2/h9-11,18-19,25,29-30,33,35,39,42,55H,1-2,12-17,20-24,26-28,31-32H2,3-8H3,(H,54,62)/b45-36+,52-11+/t33-,35-,39-,42-,51-/m0/s1.
What are the key properties of (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide?
(2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide has a molecular weight of 937.22 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(7S,13R)-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-13-formyl-17,17-dimethyl-8-oxo-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]-1-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]azepane-2-carboxamide is sourced from PubChem (CID 170072244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).