N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide

C50H70N10O8S — CID 170087699

About N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide

N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (PubChem CID 170087699) has the molecular formula C50H70N10O8S and a molecular weight of 971.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide
• PubChem CID: 170087699
• Molecular Formula: C50H70N10O8S
• Molecular Weight: 971.24 g/mol
• Exact Mass: 970.51
• IUPAC Name: N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(OC)C1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H70N10O8S/c1-11-59-40-14-13-32-21-35(40)37(44(59)36-22-33(25-51-42(36)31(4)66-9)57-19-17-55(7)18-20-57)24-49(5,6)29-68-47(63)50(65)15-12-16-60(54-50)46(62)38(23-41-52-39(32)28-69-41)53-45(61)43(30(2)3)56(8)48(64)58-26-34(27-58)67-10/h13-14,21-22,25,28,30-31,34,38,43,54,65H,11-12,15-20,23-24,26-27,29H2,1-10H3,(H,53,61)/t31-,38-,43-,50-/m0/s1
• InChIKey: YGSHCVZLEQCVLR-WDPLHRHTSA-N
• XLogP: 4.68
• TPSA: 187.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.24
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (CID 170087699) is N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(OC)C1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The InChIKey is YGSHCVZLEQCVLR-WDPLHRHTSA-N. The full InChI is InChI=1S/C50H70N10O8S/c1-11-59-40-14-13-32-21-35(40)37(44(59)36-22-33(25-51-42(36)31(4)66-9)57-19-17-55(7)18-20-57)24-49(5,6)29-68-47(63)50(65)15-12-16-60(54-50)46(62)38(23-41-52-39(32)28-69-41)53-45(61)43(30(2)3)56(8)48(64)58-26-34(27-58)67-10/h13-14,21-22,25,28,30-31,34,38,43,54,65H,11-12,15-20,23-24,26-27,29H2,1-10H3,(H,53,61)/t31-,38-,43-,50-/m0/s1.

What are the key properties of N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide has a molecular weight of 971.24 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(7S,13S)-21-ethyl-13-hydroxy-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 170087699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).