(2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide

C59H75N9O8 — CID 167202042

About (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide

(2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide (PubChem CID 167202042) has the molecular formula C59H75N9O8 and a molecular weight of 1038.30 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
• PubChem CID: 167202042
• Molecular Formula: C59H75N9O8
• Molecular Weight: 1038.30 g/mol
• Exact Mass: 1037.57
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide
• SMILES: C=CC(C)(OC)c1ncccc1-c1c2c3cc(ccc3n1CC)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@@]3(CCN(C(=O)C#C[C@H]4COCCN4C)C3)C1=O)C(=O)N1CCC[C@H](NN1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C59H75N9O8/c1-10-58(7,74-9)52-43(17-13-25-60-52)51-45-34-57(5,6)37-76-55(72)46-18-14-26-68(63-62-46)54(71)47(32-39-15-12-16-40(31-39)41-19-21-48(44(45)33-41)66(51)11-2)61-53(70)50(38(3)4)67-28-24-59(56(67)73)23-27-65(36-59)49(69)22-20-42-35-75-30-29-64(42)8/h10,12-13,15-17,19,21,25,31,33,38,42,46-47,50,62-63H,1,11,14,18,23-24,26-30,32,34-37H2,2-9H3,(H,61,70)/t42-,46-,47-,50-,58?,59+/m0/s1
• InChIKey: WCIDDPUSWPULIK-BKWSBMGISA-N
• XLogP: 5.40
• TPSA: 179.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.30
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide (CID 167202042) is (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide is C=CC(C)(OC)c1ncccc1-c1c2c3cc(ccc3n1CC)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@@]3(CCN(C(=O)C#C[C@H]4COCCN4C)C3)C1=O)C(=O)N1CCC[C@H](NN1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

The InChIKey is WCIDDPUSWPULIK-BKWSBMGISA-N. The full InChI is InChI=1S/C59H75N9O8/c1-10-58(7,74-9)52-43(17-13-25-60-52)51-45-34-57(5,6)37-76-55(72)46-18-14-26-68(63-62-46)54(71)47(32-39-15-12-16-40(31-39)41-19-21-48(44(45)33-41)66(51)11-2)61-53(70)50(38(3)4)67-28-24-59(56(67)73)23-27-65(36-59)49(69)22-20-42-35-75-30-29-64(42)8/h10,12-13,15-17,19,21,25,31,33,38,42,46-47,50,62-63H,1,11,14,18,23-24,26-30,32,34-37H2,2-9H3,(H,61,70)/t42-,46-,47-,50-,58?,59+/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide?

(2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide has a molecular weight of 1038.30 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-21-[2-(2-methoxybut-3-en-2-yl)-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28,29-tetrazapentacyclo[18.5.2.210,14.12,6.023,27]triaconta-1(26),2,4,6(30),20,23(27),24-heptaen-8-yl]-3-methyl-2-[(5R)-7-[3-[(3S)-4-methylmorpholin-3-yl]prop-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]butanamide is sourced from PubChem (CID 167202042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).