(2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide

C46H62N8O5S — CID 177219972

About (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide

(2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide (PubChem CID 177219972) has the molecular formula C46H62N8O5S and a molecular weight of 839.12 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide
• PubChem CID: 177219972
• Molecular Formula: C46H62N8O5S
• Molecular Weight: 839.12 g/mol
• Exact Mass: 838.46
• IUPAC Name: (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)CCC(C)(C)C2
• InChI: InChI=1S/C46H62N8O5S/c1-10-53-37-18-15-29-23-32(37)33(42(53)31-13-11-21-47-40(31)28(4)59-9)25-46(5,6)20-19-38(55)34-14-12-22-54(50-34)44(57)35(24-39-48-36(29)26-60-39)49-43(56)41(27(2)3)52(8)45(58)51(7)30-16-17-30/h11,13,15,18,21,23,26-28,30,34-35,41,50H,10,12,14,16-17,19-20,22,24-25H2,1-9H3,(H,49,56)/t28-,34-,35-,41-/m0/s1
• InChIKey: YIKVAWDFWVUTQO-YSTKZGGWSA-N
• XLogP: 7.18
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.12
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide?

The IUPAC name of (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide (CID 177219972) is (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide.

What is the SMILES notation for (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide?

The canonical SMILES for (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N(C)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)CCC(C)(C)C2.

What is the InChIKey of (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide?

The InChIKey is YIKVAWDFWVUTQO-YSTKZGGWSA-N. The full InChI is InChI=1S/C46H62N8O5S/c1-10-53-37-18-15-29-23-32(37)33(42(53)31-13-11-21-47-40(31)28(4)59-9)25-46(5,6)20-19-38(55)34-14-12-22-54(50-34)44(57)35(24-39-48-36(29)26-60-39)49-43(56)41(27(2)3)52(8)45(58)51(7)30-16-17-30/h11,13,15,18,21,23,26-28,30,34-35,41,50H,10,12,14,16-17,19-20,22,24-25H2,1-9H3,(H,49,56)/t28-,34-,35-,41-/m0/s1.

What are the key properties of (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide?

(2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide has a molecular weight of 839.12 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-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-methylbutanamide is sourced from PubChem (CID 177219972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).