(2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide

C65H102N8O7 — CID 178086585

About (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide

(2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide (PubChem CID 178086585) has the molecular formula C65H102N8O7 and a molecular weight of 1107.58 g/mol. Its IUPAC name is (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide
• PubChem CID: 178086585
• Molecular Formula: C65H102N8O7
• Molecular Weight: 1107.58 g/mol
• Exact Mass: 1106.79
• IUPAC Name: (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide
• SMILES: C=C([C@@H](NC(=O)[C@H](C(C)C)N1CCC[C@@H]1C(C)(C)C1CCOCC1)[C@@H](CCN(CCOC)c1ccc2c(c1)c(CC(C)(C)CCC=O)c(-c1cc(C3CCOCC3)cnc1[C@H](C)OC)n2CC)N1CC2(COC2)C1)N1CCCCN1
• InChI: InChI=1S/C65H102N8O7/c1-12-71-55-19-18-51(38-52(55)54(39-63(6,7)25-16-31-74)61(71)53-37-49(48-21-32-78-33-22-48)40-66-59(53)47(5)77-11)69(30-36-76-10)29-20-56(70-41-65(42-70)43-80-44-65)58(46(4)73-28-14-13-26-67-73)68-62(75)60(45(2)3)72-27-15-17-57(72)64(8,9)50-23-34-79-35-24-50/h18-19,31,37-38,40,45,47-48,50,56-58,60,67H,4,12-17,20-30,32-36,39,41-44H2,1-3,5-11H3,(H,68,75)/t47-,56+,57+,58+,60-/m0/s1
• InChIKey: BZOAJNOMFVWFLB-DGCSKNIMSA-N
• XLogP: 9.96
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.58
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide?

The IUPAC name of (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide (CID 178086585) is (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide?

The canonical SMILES for (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide is C=C([C@@H](NC(=O)[C@H](C(C)C)N1CCC[C@@H]1C(C)(C)C1CCOCC1)[C@@H](CCN(CCOC)c1ccc2c(c1)c(CC(C)(C)CCC=O)c(-c1cc(C3CCOCC3)cnc1[C@H](C)OC)n2CC)N1CC2(COC2)C1)N1CCCCN1.

What is the InChIKey of (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide?

The InChIKey is BZOAJNOMFVWFLB-DGCSKNIMSA-N. The full InChI is InChI=1S/C65H102N8O7/c1-12-71-55-19-18-51(38-52(55)54(39-63(6,7)25-16-31-74)61(71)53-37-49(48-21-32-78-33-22-48)40-66-59(53)47(5)77-11)69(30-36-76-10)29-20-56(70-41-65(42-70)43-80-44-65)58(46(4)73-28-14-13-26-67-73)68-62(75)60(45(2)3)72-27-15-17-57(72)64(8,9)50-23-34-79-35-24-50/h18-19,31,37-38,40,45,47-48,50,56-58,60,67H,4,12-17,20-30,32-36,39,41-44H2,1-3,5-11H3,(H,68,75)/t47-,56+,57+,58+,60-/m0/s1.

What are the key properties of (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide?

(2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide has a molecular weight of 1107.58 g/mol, XLogP of 9.96, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4R)-2-(diazinan-1-yl)-6-[[3-(2,2-dimethyl-5-oxopentyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(oxan-4-yl)-3-pyridinyl]indol-5-yl]-(2-methoxyethyl)amino]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)hex-1-en-3-yl]-3-methyl-2-[(2R)-2-[2-(oxan-4-yl)propan-2-yl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 178086585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).