4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

C50H77N5O8 — CID 66547905

About 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (PubChem CID 66547905) has the molecular formula C50H77N5O8 and a molecular weight of 876.19 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• PubChem CID: 66547905
• Molecular Formula: C50H77N5O8
• Molecular Weight: 876.19 g/mol
• Exact Mass: 875.58
• IUPAC Name: 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](/C=C\c1ccccc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C
• InChI: InChI=1S/C50H77N5O8/c1-12-35(6)46(54(9)50(61)44(33(2)3)52-49(60)45(34(4)5)53(8)29-20-26-43(57)58)41(62-10)32-42(56)55-30-19-25-40(55)47(63-11)36(7)48(59)51-39(31-38-23-17-14-18-24-38)28-27-37-21-15-13-16-22-37/h13-18,21-24,27-28,33-36,39-41,44-47H,12,19-20,25-26,29-32H2,1-11H3,(H,51,59)(H,52,60)(H,57,58)/b28-27-/t35-,36+,39+,40-,41+,44-,45-,46-,47+/m0/s1
• InChIKey: JMNKFVAUOZWLPH-WGJADJDUSA-N
• XLogP: 6.31
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (CID 66547905) is 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](/C=C\c1ccccc1)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C.

What is the InChIKey of 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The InChIKey is JMNKFVAUOZWLPH-WGJADJDUSA-N. The full InChI is InChI=1S/C50H77N5O8/c1-12-35(6)46(54(9)50(61)44(33(2)3)52-49(60)45(34(4)5)53(8)29-20-26-43(57)58)41(62-10)32-42(56)55-30-19-25-40(55)47(63-11)36(7)48(59)51-39(31-38-23-17-14-18-24-38)28-27-37-21-15-13-16-22-37/h13-18,21-24,27-28,33-36,39-41,44-47H,12,19-20,25-26,29-32H2,1-11H3,(H,51,59)(H,52,60)(H,57,58)/b28-27-/t35-,36+,39+,40-,41+,44-,45-,46-,47+/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid has a molecular weight of 876.19 g/mol, XLogP of 6.31, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(Z,2S)-1,4-diphenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 66547905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).