[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate

C49H73N5O9 — CID 139469634

About [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate

[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate (PubChem CID 139469634) has the molecular formula C49H73N5O9 and a molecular weight of 876.15 g/mol. Its IUPAC name is [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate
• PubChem CID: 139469634
• Molecular Formula: C49H73N5O9
• Molecular Weight: 876.15 g/mol
• Exact Mass: 875.54
• IUPAC Name: [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C=O)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C49H73N5O9/c1-14-31(6)44(53(12)48(60)42(29(2)3)51-47(59)43(30(4)5)52(10)11)40(62-13)27-41(57)54-26-18-21-39(54)38(28-55)32(7)46(58)50-33(8)45(36-19-16-15-17-20-36)63-49(61)37-24-22-35(23-25-37)34(9)56/h15-17,19-20,22-25,28-33,38-40,42-45H,14,18,21,26-27H2,1-13H3,(H,50,58)(H,51,59)/t31-,32+,33+,38+,39-,40+,42-,43-,44-,45?/m0/s1
• InChIKey: ARIBFCIMBJMHSQ-AXIRUNOASA-N
• XLogP: 5.74
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.15
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate?

The IUPAC name of [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate (CID 139469634) is [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate.

What is the SMILES notation for [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate?

The canonical SMILES for [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C=O)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate?

The InChIKey is ARIBFCIMBJMHSQ-AXIRUNOASA-N. The full InChI is InChI=1S/C49H73N5O9/c1-14-31(6)44(53(12)48(60)42(29(2)3)51-47(59)43(30(4)5)52(10)11)40(62-13)27-41(57)54-26-18-21-39(54)38(28-55)32(7)46(58)50-33(8)45(36-19-16-15-17-20-36)63-49(61)37-24-22-35(23-25-37)34(9)56/h15-17,19-20,22-25,28-33,38-40,42-45H,14,18,21,26-27H2,1-13H3,(H,50,58)(H,51,59)/t31-,32+,33+,38+,39-,40+,42-,43-,44-,45?/m0/s1.

What are the key properties of [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate?

[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate has a molecular weight of 876.15 g/mol, XLogP of 5.74, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate is sourced from PubChem (CID 139469634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).