3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea

C41H55N7O6S — CID 164726330

About 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea

3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea (PubChem CID 164726330) has the molecular formula C41H55N7O6S and a molecular weight of 774.00 g/mol. Its IUPAC name is 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea.

Molecular Properties

• Compound Name: 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea
• PubChem CID: 164726330
• Molecular Formula: C41H55N7O6S
• Molecular Weight: 774.00 g/mol
• Exact Mass: 773.39
• IUPAC Name: 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N(C)CC(C)(C)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C41H55N7O6S/c1-10-47-33-16-15-26-19-28(33)29(36(47)27-13-11-17-42-35(27)25(2)52-8)21-40(3,4)24-54-38(50)30-14-12-18-48(45-30)37(49)31(20-34-43-32(26)22-55-34)44-39(51)46(7)23-41(5,6)53-9/h11,13,15-17,19,22,25,30-31,45H,10,12,14,18,20-21,23-24H2,1-9H3,(H,44,51)/t25-,30-,31-/m0/s1
• InChIKey: ZPTAGXGDYGBFSR-YYXXCONNSA-N
• XLogP: 6.15
• TPSA: 140.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea?

The IUPAC name of 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea (CID 164726330) is 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea.

What is the SMILES notation for 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea?

The canonical SMILES for 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)N(C)CC(C)(C)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea?

The InChIKey is ZPTAGXGDYGBFSR-YYXXCONNSA-N. The full InChI is InChI=1S/C41H55N7O6S/c1-10-47-33-16-15-26-19-28(33)29(36(47)27-13-11-17-42-35(27)25(2)52-8)21-40(3,4)24-54-38(50)30-14-12-18-48(45-30)37(49)31(20-34-43-32(26)22-55-34)44-39(51)46(7)23-41(5,6)53-9/h11,13,15-17,19,22,25,30-31,45H,10,12,14,18,20-21,23-24H2,1-9H3,(H,44,51)/t25-,30-,31-/m0/s1.

What are the key properties of 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea?

3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea has a molecular weight of 774.00 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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]-1-(2-methoxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 164726330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).