(2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide

C50H67N9O7S — CID 167335452

About (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide

(2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide (PubChem CID 167335452) has the molecular formula C50H67N9O7S and a molecular weight of 938.21 g/mol. Its IUPAC name is (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide
• PubChem CID: 167335452
• Molecular Formula: C50H67N9O7S
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.49
• IUPAC Name: (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide
• SMILES: C=CC(=O)N1C[C@@H](C)[C@H](N(C)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(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C50H67N9O7S/c1-12-42(60)57-25-30(5)40(26-57)55(9)49(64)56(10)44(29(3)4)46(61)53-37-23-41-52-38(27-67-41)32-18-19-39-34(22-32)35(45(58(39)13-2)33-16-14-20-51-43(33)31(6)65-11)24-50(7,8)28-66-48(63)36-17-15-21-59(54-36)47(37)62/h12,14,16,18-20,22,27,29-31,36-37,40,44,54H,1,13,15,17,21,23-26,28H2,2-11H3,(H,53,61)/t30-,31+,36+,37+,40-,44+/m1/s1
• InChIKey: BJRRWXPJNYJZCW-PATYVZOXSA-N
• XLogP: 6.24
• 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	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide (CID 167335452) is (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide is C=CC(=O)N1C[C@@H](C)[C@H](N(C)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(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

The InChIKey is BJRRWXPJNYJZCW-PATYVZOXSA-N. The full InChI is InChI=1S/C50H67N9O7S/c1-12-42(60)57-25-30(5)40(26-57)55(9)49(64)56(10)44(29(3)4)46(61)53-37-23-41-52-38(27-67-41)32-18-19-39-34(22-32)35(45(58(39)13-2)33-16-14-20-51-43(33)31(6)65-11)24-50(7,8)28-66-48(63)36-17-15-21-59(54-36)47(37)62/h12,14,16,18-20,22,27,29-31,36-37,40,44,54H,1,13,15,17,21,23-26,28H2,2-11H3,(H,53,61)/t30-,31+,36+,37+,40-,44+/m1/s1.

What are the key properties of (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide?

(2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide has a molecular weight of 938.21 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(7S,13S)-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]-3-methyl-2-[methyl-[methyl-[(3S,4R)-4-methyl-1-prop-2-enoylpyrrolidin-3-yl]carbamoyl]amino]butanamide is sourced from PubChem (CID 167335452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).