(2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide

C54H73N9O6S — CID 171417482

About (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide

(2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide (PubChem CID 171417482) has the molecular formula C54H73N9O6S and a molecular weight of 976.30 g/mol. Its IUPAC name is (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide
• PubChem CID: 171417482
• Molecular Formula: C54H73N9O6S
• Molecular Weight: 976.30 g/mol
• Exact Mass: 975.54
• IUPAC Name: (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#CC(C)(C)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C54H73N9O6S/c1-12-62-43-18-17-36-27-38(43)39(48(62)37-15-13-23-55-46(37)35(4)68-11)29-52(5,6)33-69-51(67)40-16-14-24-63(58-40)50(66)41(28-44-56-42(36)30-70-44)57-49(65)47(34(2)3)61-26-22-54(32-61)21-25-60(31-54)45(64)19-20-53(7,8)59(9)10/h13,15,17-18,23,27,30,34-35,40-41,47,58H,12,14,16,21-22,24-26,28-29,31-33H2,1-11H3,(H,57,65)/t35-,40-,41-,47-,54-/m0/s1
• InChIKey: QNMIRBJKWPBQRU-OGJJONISSA-N
• XLogP: 6.50
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.30
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide?

The IUPAC name of (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide (CID 171417482) is (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#CC(C)(C)N(C)C)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide?

The InChIKey is QNMIRBJKWPBQRU-OGJJONISSA-N. The full InChI is InChI=1S/C54H73N9O6S/c1-12-62-43-18-17-36-27-38(43)39(48(62)37-15-13-23-55-46(37)35(4)68-11)29-52(5,6)33-69-51(67)40-16-14-24-63(58-40)50(66)41(28-44-56-42(36)30-70-44)57-49(65)47(34(2)3)61-26-22-54(32-61)21-25-60(31-54)45(64)19-20-53(7,8)59(9)10/h13,15,17-18,23,27,30,34-35,40-41,47,58H,12,14,16,21-22,24-26,28-29,31-33H2,1-11H3,(H,57,65)/t35-,40-,41-,47-,54-/m0/s1.

What are the key properties of (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide?

(2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide has a molecular weight of 976.30 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5S)-2-[4-(dimethylamino)-4-methylpent-2-ynoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-N-[(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]-3-methylbutanamide is sourced from PubChem (CID 171417482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).