(2S)-2-[[cyclopropyl(methyl)carbamoyl]-methylamino]-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-methylbutanamide

C45H60N8O6S — CID 161158474

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-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-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-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-methylbutanamide (PubChem CID 161158474) has the molecular formula C45H60N8O6S and a molecular weight of 841.09 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-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-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-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-methylbutanamide
• PubChem CID: 161158474
• Molecular Formula: C45H60N8O6S
• Molecular Weight: 841.09 g/mol
• Exact Mass: 840.44
• 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-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-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)OCC(C)(C)C2
• InChI: InChI=1S/C45H60N8O6S/c1-10-52-36-18-15-28-21-31(36)32(40(52)30-13-11-19-46-38(30)27(4)58-9)23-45(5,6)25-59-43(56)33-14-12-20-53(49-33)42(55)34(22-37-47-35(28)24-60-37)48-41(54)39(26(2)3)51(8)44(57)50(7)29-16-17-29/h11,13,15,18-19,21,24,26-27,29,33-34,39,49H,10,12,14,16-17,20,22-23,25H2,1-9H3,(H,48,54)/t27-,33-,34-,39-/m0/s1
• InChIKey: QQVZGYVSZGGBIJ-ZAVRPZOSSA-N
• XLogP: 6.37
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.09
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-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-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-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-methylbutanamide (CID 161158474) 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-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-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-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-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-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-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)OCC(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-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-methylbutanamide?

The InChIKey is QQVZGYVSZGGBIJ-ZAVRPZOSSA-N. The full InChI is InChI=1S/C45H60N8O6S/c1-10-52-36-18-15-28-21-31(36)32(40(52)30-13-11-19-46-38(30)27(4)58-9)23-45(5,6)25-59-43(56)33-14-12-20-53(49-33)42(55)34(22-37-47-35(28)24-60-37)48-41(54)39(26(2)3)51(8)44(57)50(7)29-16-17-29/h11,13,15,18-19,21,24,26-27,29,33-34,39,49H,10,12,14,16-17,20,22-23,25H2,1-9H3,(H,48,54)/t27-,33-,34-,39-/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-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-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-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-methylbutanamide has a molecular weight of 841.09 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-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-methylbutanamide is sourced from PubChem (CID 161158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).