(2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide

C50H67N9O7S — CID 170048615

About (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide

(2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide (PubChem CID 170048615) has the molecular formula C50H67N9O7S and a molecular weight of 938.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
• PubChem CID: 170048615
• Molecular Formula: C50H67N9O7S
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.49
• IUPAC Name: (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide
• SMILES: C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C(C)C)[C@@H](C)C1
• InChI: InChI=1S/C50H67N9O7S/c1-11-42(61)56-21-22-58(32(5)26-56)48(64)55(9)44(31(3)4)46(62)53-38-24-41-52-39(27-67-41)34-16-17-40-36(23-34)37(45(57(40)12-2)35-15-13-19-51-43(35)33(6)65-10)25-49(7,8)29-66-30-50(28-60)18-14-20-59(54-50)47(38)63/h11,13,15-17,19,23,27-28,31-33,38,44,54H,1,12,14,18,20-22,24-26,29-30H2,2-10H3,(H,53,62)/t32-,33-,38-,44-,50-/m0/s1
• InChIKey: YZTNGGIGCOPORF-LAFAWMHASA-N
• XLogP: 6.04
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide (CID 170048615) is (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide is C=CC(=O)N1CCN(C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC[C@@]3(C=O)CCCN(N3)C2=O)C(C)C)[C@@H](C)C1.

What is the InChIKey of (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?

The InChIKey is YZTNGGIGCOPORF-LAFAWMHASA-N. The full InChI is InChI=1S/C50H67N9O7S/c1-11-42(61)56-21-22-58(32(5)26-56)48(64)55(9)44(31(3)4)46(62)53-38-24-41-52-39(27-67-41)34-16-17-40-36(23-34)37(45(57(40)12-2)35-15-13-19-51-43(35)33(6)65-10)25-49(7,8)29-66-30-50(28-60)18-14-20-59(54-50)47(38)63/h11,13,15-17,19,23,27-28,31-33,38,44,54H,1,12,14,18,20-22,24-26,29-30H2,2-10H3,(H,53,62)/t32-,33-,38-,44-,50-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide?

(2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide has a molecular weight of 938.21 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(7S,13R)-21-ethyl-13-formyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-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]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-4-prop-2-enoylpiperazine-1-carboxamide is sourced from PubChem (CID 170048615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).