methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

C46H64N9O8S+ — CID 156736342

About methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate

methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 156736342) has the molecular formula C46H64N9O8S+ and a molecular weight of 903.14 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 156736342
• Molecular Formula: C46H64N9O8S+
• Molecular Weight: 903.14 g/mol
• Exact Mass: 902.46
• IUPAC Name: methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate
• 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)[C@H]1CCN(C(=O)OC)C1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2
• InChI: InChI=1S/C46H63N9O8S/c1-10-53-36-16-15-29-21-32(36)33(41(53)31-13-11-18-47-39(31)28(4)61-8)23-46(5,6)26-63-55(60)37-14-12-19-54(50-37)44(58)34(22-38-48-35(29)25-64-38)49-42(56)40(27(2)3)51(7)43(57)30-17-20-52(24-30)45(59)62-9/h11,13,15-16,18,21,27-28,30,34-35,37,40,50H,10,12,14,17,19-20,22-26H2,1-9H3/p+1/t28-,30-,34-,35?,37+,40-/m0/s1
• InChIKey: HFFINNYZKRRJOZ-ZVJAIUQESA-O
• XLogP: 5.81
• TPSA: 180.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.14
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate (CID 156736342) is methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate 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)[C@H]1CCN(C(=O)OC)C1)C(=O)N1CCC[C@H](N1)[N+](=O)OCC(C)(C)C2.

What is the InChIKey of methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is HFFINNYZKRRJOZ-ZVJAIUQESA-O. The full InChI is InChI=1S/C46H63N9O8S/c1-10-53-36-16-15-29-21-32(36)33(41(53)31-13-11-18-47-39(31)28(4)61-8)23-46(5,6)26-63-55(60)37-14-12-19-54(50-37)44(58)34(22-38-48-35(29)25-64-38)49-42(56)40(27(2)3)51(7)43(57)30-17-20-52(24-30)45(59)62-9/h11,13,15-16,18,21,27-28,30,34-35,37,40,50H,10,12,14,17,19-20,22-26H2,1-9H3/p+1/t28-,30-,34-,35?,37+,40-/m0/s1.

What are the key properties of methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate?

methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 903.14 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(2S)-1-[[(7S,13R)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraza-14-azoniapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),5(28),19,22(26),23-pentaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156736342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).