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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide

C51H69N9O7S2 — CID 171516493

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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (PubChem CID 171516493) has the molecular formula C51H69N9O7S2 and a molecular weight of 984.30 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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 171516493
• Molecular Formula: C51H69N9O7S2
• Molecular Weight: 984.30 g/mol
• Exact Mass: 983.48
• 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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C(=S)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C)CCO3)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H69N9O7S2/c1-10-59-40-16-15-33-25-35(40)37(44(59)34-13-11-19-52-42(34)32(4)65-9)27-50(5,6)30-66-48(63)38-14-12-20-60(55-38)47(62)36(26-41-53-39(33)28-69-41)46(68)54-45(61)43(31(2)3)57(8)49(64)58-21-17-51(18-22-58)29-56(7)23-24-67-51/h11,13,15-16,19,25,28,31-32,36,38,43,55H,10,12,14,17-18,20-24,26-27,29-30H2,1-9H3,(H,54,61,68)/t32-,36+,38-,43-/m0/s1
• InChIKey: WGAOZJUOJYBJJZ-RMVZUDNHSA-N
• XLogP: 6.65
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.30
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide (CID 171516493) 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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C(=S)NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC3(CC1)CN(C)CCO3)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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide?

The InChIKey is WGAOZJUOJYBJJZ-RMVZUDNHSA-N. The full InChI is InChI=1S/C51H69N9O7S2/c1-10-59-40-16-15-33-25-35(40)37(44(59)34-13-11-19-52-42(34)32(4)65-9)27-50(5,6)30-66-48(63)38-14-12-20-60(55-38)47(62)36(26-41-53-39(33)28-69-41)46(68)54-45(61)43(31(2)3)57(8)49(64)58-21-17-51(18-22-58)29-56(7)23-24-67-51/h11,13,15-16,19,25,28,31-32,36,38,43,55H,10,12,14,17-18,20-24,26-27,29-30H2,1-9H3,(H,54,61,68)/t32-,36+,38-,43-/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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide has a molecular weight of 984.30 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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-hexaene-7-carbothioyl]amino]-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 171516493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).