(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C66H83N5O11 — CID 138454776

About (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 138454776) has the molecular formula C66H83N5O11 and a molecular weight of 1122.41 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 138454776
• Molecular Formula: C66H83N5O11
• Molecular Weight: 1122.41 g/mol
• Exact Mass: 1121.61
• IUPAC Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(O[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)c2)cc1)c1ccccc1
• InChI: InChI=1S/C66H83N5O11/c1-5-57(47-16-8-6-9-17-47)62(49-26-30-52(72)31-27-49)50-28-32-53(33-29-50)80-35-34-70(4)61(73)45-79-39-38-77-36-37-78-40-41-81-54-22-15-23-55(42-54)82-56-43-60(65(75)68-59-25-14-21-48-18-12-13-24-58(48)59)71(44-56)66(76)63(51-19-10-7-11-20-51)69-64(74)46(2)67-3/h6,8-9,12-13,15-18,22-24,26-33,42,46,51,56,59-60,63,67,72H,5,7,10-11,14,19-21,25,34-41,43-45H2,1-4H3,(H,68,75)(H,69,74)/b62-57-/t46-,56-,59+,60-,63-/m0/s1
• InChIKey: DXLPZZKVYXMXOP-UXACQRMVSA-N
• XLogP: 8.94
• TPSA: 186.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.41
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 138454776) is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)COCCOCCOCCOc2cccc(O[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)c2)cc1)c1ccccc1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is DXLPZZKVYXMXOP-UXACQRMVSA-N. The full InChI is InChI=1S/C66H83N5O11/c1-5-57(47-16-8-6-9-17-47)62(49-26-30-52(72)31-27-49)50-28-32-53(33-29-50)80-35-34-70(4)61(73)45-79-39-38-77-36-37-78-40-41-81-54-22-15-23-55(42-54)82-56-43-60(65(75)68-59-25-14-21-48-18-12-13-24-58(48)59)71(44-56)66(76)63(51-19-10-7-11-20-51)69-64(74)46(2)67-3/h6,8-9,12-13,15-18,22-24,26-33,42,46,51,56,59-60,63,67,72H,5,7,10-11,14,19-21,25,34-41,43-45H2,1-4H3,(H,68,75)(H,69,74)/b62-57-/t46-,56-,59+,60-,63-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1122.41 g/mol, XLogP of 8.94, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[3-[2-[2-[2-[2-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138454776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).