(2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide

C43H57N7O6 — CID 170042895

About (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide

(2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide (PubChem CID 170042895) has the molecular formula C43H57N7O6 and a molecular weight of 767.97 g/mol. Its IUPAC name is (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide
• PubChem CID: 170042895
• Molecular Formula: C43H57N7O6
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.44
• IUPAC Name: (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1nc(co1)C[C@H](NC(=O)[C@@H](COC1CNC1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C43H57N7O6/c1-8-49-36-14-13-27-17-31(36)32(38(49)30-11-9-15-45-37(30)26(4)5)19-43(6,7)24-56-42(53)34-12-10-16-50(48-34)41(52)35(18-28-22-55-40(27)46-28)47-39(51)33(25(2)3)23-54-29-20-44-21-29/h9,11,13-15,17,22,25-26,29,33-35,44,48H,8,10,12,16,18-21,23-24H2,1-7H3,(H,47,51)/t33-,34-,35-/m0/s1
• InChIKey: VCWBVBWWUFFEBK-IMKBVMFZSA-N
• XLogP: 5.41
• TPSA: 152.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The IUPAC name of (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide (CID 170042895) is (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide.

What is the SMILES notation for (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The canonical SMILES for (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1nc(co1)C[C@H](NC(=O)[C@@H](COC1CNC1)C(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

The InChIKey is VCWBVBWWUFFEBK-IMKBVMFZSA-N. The full InChI is InChI=1S/C43H57N7O6/c1-8-49-36-14-13-27-17-31(36)32(38(49)30-11-9-15-45-37(30)26(4)5)19-43(6,7)24-56-42(53)34-12-10-16-50(48-34)41(52)35(18-28-22-55-40(27)46-28)47-39(51)33(25(2)3)23-54-29-20-44-21-29/h9,11,13-15,17,22,25-26,29,33-35,44,48H,8,10,12,16,18-21,23-24H2,1-7H3,(H,47,51)/t33-,34-,35-/m0/s1.

What are the key properties of (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide?

(2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide has a molecular weight of 767.97 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(azetidin-3-yloxymethyl)-N-[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-3,15-dioxa-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2(28),4,19,22(26),23-hexaen-7-yl]-3-methylbutanamide is sourced from PubChem (CID 170042895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).