tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C53H72N8O6S — CID 167627241

About tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 167627241) has the molecular formula C53H72N8O6S and a molecular weight of 949.28 g/mol. Its IUPAC name is tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 167627241
• Molecular Formula: C53H72N8O6S
• Molecular Weight: 949.28 g/mol
• Exact Mass: 948.53
• IUPAC Name: tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H72N8O6S/c1-9-60-42-19-18-35-26-37(42)38(46(60)36-16-12-22-54-44(36)33(2)3)28-52(7,8)32-66-49(64)39-17-13-23-61(57-39)48(63)40(27-43-55-41(35)29-68-43)56-47(62)45(34-14-10-11-15-34)58-24-20-53(30-58)21-25-59(31-53)50(65)67-51(4,5)6/h12,16,18-19,22,26,29,33-34,39-40,45,57H,9-11,13-15,17,20-21,23-25,27-28,30-32H2,1-8H3,(H,56,62)/t39-,40-,45-,53-/m0/s1
• InChIKey: DRACYEOPCMUUEX-NFFWKDFGSA-N
• XLogP: 8.51
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.28
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 167627241) is tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is DRACYEOPCMUUEX-NFFWKDFGSA-N. The full InChI is InChI=1S/C53H72N8O6S/c1-9-60-42-19-18-35-26-37(42)38(46(60)36-16-12-22-54-44(36)33(2)3)28-52(7,8)32-66-49(64)39-17-13-23-61(57-39)48(63)40(27-43-55-41(35)29-68-43)56-47(62)45(34-14-10-11-15-34)58-24-20-53(30-58)21-25-59(31-53)50(65)67-51(4,5)6/h12,16,18-19,22,26,29,33-34,39-40,45,57H,9-11,13-15,17,20-21,23-25,27-28,30-32H2,1-8H3,(H,56,62)/t39-,40-,45-,53-/m0/s1.

What are the key properties of tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 949.28 g/mol, XLogP of 8.51, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-7-[(1S)-1-cyclopentyl-2-[[(7S,13S)-21-ethyl-17,17-dimethyl-8,14-dioxo-20-(2-propan-2-yl-3-pyridinyl)-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]-2-oxoethyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 167627241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).