1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide

C51H65N9O8S — CID 170049298

About 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide

1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 170049298) has the molecular formula C51H65N9O8S and a molecular weight of 964.20 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 170049298
• Molecular Formula: C51H65N9O8S
• Molecular Weight: 964.20 g/mol
• Exact Mass: 963.47
• IUPAC Name: 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)-c1csc(n1)C[C@H](NC(=O)[C@H](C)N(C)C(=O)C1(O)CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H65N9O8S/c1-31(56(7)48(65)51(66)19-24-58(29-51)42(61)17-18-50(5,6)59-21-12-22-59)45(62)54-38-26-41-53-39(28-69-41)33-15-16-40-35(25-33)36(44(57(40)8)34-13-10-20-52-43(34)32(2)67-9)27-49(3,4)30-68-47(64)37-14-11-23-60(55-37)46(38)63/h10,13,15-16,20,25,28,31-32,37-38,55,66H,11-12,14,19,21-24,26-27,29-30H2,1-9H3,(H,54,62)/t31-,32-,37-,38-,51?/m0/s1
• InChIKey: ZZUGZBMDWVIGOZ-YLMGRKLNSA-N
• XLogP: 4.02
• TPSA: 191.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.20
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide (CID 170049298) is 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C)-c1csc(n1)C[C@H](NC(=O)[C@H](C)N(C)C(=O)C1(O)CCN(C(=O)C#CC(C)(C)N3CCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is ZZUGZBMDWVIGOZ-YLMGRKLNSA-N. The full InChI is InChI=1S/C51H65N9O8S/c1-31(56(7)48(65)51(66)19-24-58(29-51)42(61)17-18-50(5,6)59-21-12-22-59)45(62)54-38-26-41-53-39(28-69-41)33-15-16-40-35(25-33)36(44(57(40)8)34-13-10-20-52-43(34)32(2)67-9)27-49(3,4)30-68-47(64)37-14-11-23-60(55-37)46(38)63/h10,13,15-16,20,25,28,31-32,37-38,55,66H,11-12,14,19,21-24,26-27,29-30H2,1-9H3,(H,54,62)/t31-,32-,37-,38-,51?/m0/s1.

What are the key properties of 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide?

1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 964.20 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azetidin-1-yl)-4-methylpent-2-ynoyl]-3-hydroxy-N-[(2S)-1-[[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17,21-trimethyl-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]-1-oxopropan-2-yl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170049298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).