(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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide

C49H65N9O7S — CID 159289234

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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide (PubChem CID 159289234) has the molecular formula C49H65N9O7S and a molecular weight of 924.18 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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide
• PubChem CID: 159289234
• Molecular Formula: C49H65N9O7S
• Molecular Weight: 924.18 g/mol
• Exact Mass: 923.47
• 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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide
• SMILES: C=CC(=O)N(C)[C@H]1CC1N(C)C(=O)N(C)[C@H](C(=O)N[C@H]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C
• InChI: InChI=1S/C49H65N9O7S/c1-12-41(59)54(8)38-24-39(38)55(9)48(63)56(10)43(28(3)4)45(60)52-35-23-40-51-36(26-66-40)30-18-19-37-32(22-30)33(44(57(37)13-2)31-16-14-20-50-42(31)29(5)64-11)25-49(6,7)27-65-47(62)34-17-15-21-58(53-34)46(35)61/h12,14,16,18-20,22,26,28-29,34-35,38-39,43,53H,1,13,15,17,21,23-25,27H2,2-11H3,(H,52,60)/t29-,34-,35-,38-,39?,43-/m0/s1
• InChIKey: YXALOSOCMGEFLZ-HFJYVMDMSA-N
• XLogP: 6.00
• TPSA: 171.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.18
LogP ≤ 5	6.00
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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide (CID 159289234) 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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide is C=CC(=O)N(C)[C@H]1CC1N(C)C(=O)N(C)[C@H](C(=O)N[C@H]1Cc2nc(cs2)-c2ccc3c(c2)c(c(-c2cccnc2[C@H](C)OC)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O)C(C)C.

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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide?

The InChIKey is YXALOSOCMGEFLZ-HFJYVMDMSA-N. The full InChI is InChI=1S/C49H65N9O7S/c1-12-41(59)54(8)38-24-39(38)55(9)48(63)56(10)43(28(3)4)45(60)52-35-23-40-51-36(26-66-40)30-18-19-37-32(22-30)33(44(57(37)13-2)31-16-14-20-50-42(31)29(5)64-11)25-49(6,7)27-65-47(62)34-17-15-21-58(53-34)46(35)61/h12,14,16,18-20,22,26,28-29,34-35,38-39,43,53H,1,13,15,17,21,23-25,27H2,2-11H3,(H,52,60)/t29-,34-,35-,38-,39?,43-/m0/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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide has a molecular weight of 924.18 g/mol, XLogP of 6.00, 11 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-[(2S)-2-[methyl(prop-2-enoyl)amino]cyclopropyl]carbamoyl]amino]butanamide is sourced from PubChem (CID 159289234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).