N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide

C51H70N10O7S — CID 167413629

About N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide

N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide (PubChem CID 167413629) has the molecular formula C51H70N10O7S and a molecular weight of 967.25 g/mol. Its IUPAC name is N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide
• PubChem CID: 167413629
• Molecular Formula: C51H70N10O7S
• Molecular Weight: 967.25 g/mol
• Exact Mass: 966.51
• IUPAC Name: N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide
• 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)N1CCN(C(=O)[C@H]3CCCN3C)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H70N10O7S/c1-10-60-40-18-17-33-26-35(40)36(45(60)34-14-11-19-52-43(34)32(4)67-9)28-51(5,6)30-68-49(65)37-15-12-21-61(55-37)47(63)38(27-42-53-39(33)29-69-42)54-46(62)44(31(2)3)57(8)50(66)59-24-22-58(23-25-59)48(64)41-16-13-20-56(41)7/h11,14,17-19,26,29,31-32,37-38,41,44,55H,10,12-13,15-16,20-25,27-28,30H2,1-9H3,(H,54,62)/t32-,37-,38-,41+,44-/m0/s1
• InChIKey: DKCRXRVATBAFEQ-SWUXTJNMSA-N
• XLogP: 5.52
• TPSA: 174.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.25
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide (CID 167413629) is N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide 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)N1CCN(C(=O)[C@H]3CCCN3C)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide?

The InChIKey is DKCRXRVATBAFEQ-SWUXTJNMSA-N. The full InChI is InChI=1S/C51H70N10O7S/c1-10-60-40-18-17-33-26-35(40)36(45(60)34-14-11-19-52-43(34)32(4)67-9)28-51(5,6)30-68-49(65)37-15-12-21-61(55-37)47(63)38(27-42-53-39(33)29-69-42)54-46(62)44(31(2)3)57(8)50(66)59-24-22-58(23-25-59)48(64)41-16-13-20-56(41)7/h11,14,17-19,26,29,31-32,37-38,41,44,55H,10,12-13,15-16,20-25,27-28,30H2,1-9H3,(H,54,62)/t32-,37-,38-,41+,44-/m0/s1.

What are the key properties of N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide?

N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide has a molecular weight of 967.25 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 167413629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).