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

C49H75N5O7 — CID 144581029

About [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate (PubChem CID 144581029) has the molecular formula C49H75N5O7 and a molecular weight of 846.17 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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate
• PubChem CID: 144581029
• Molecular Formula: C49H75N5O7
• Molecular Weight: 846.17 g/mol
• Exact Mass: 845.57
• IUPAC Name: [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate
• SMILES: CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C49H75N5O7/c1-15-31(6)44(53(14)48(59)42(29(2)3)51-47(58)43(30(4)5)52(12)13)32(7)28-41(56)54-27-19-22-40(54)33(8)34(9)46(57)50-35(10)45(38-20-17-16-18-21-38)61-49(60)39-25-23-37(24-26-39)36(11)55/h16-18,20-21,23-26,29-35,40,42-45H,15,19,22,27-28H2,1-14H3,(H,50,57)(H,51,58)/t31-,32+,33+,34+,35+,40-,42-,43-,44-,45?/m0/s1
• InChIKey: UOWWMIJXYCVTSJ-XYJYCQOLSA-N
• XLogP: 7.18
• TPSA: 145.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.17
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate (CID 144581029) is [(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate is CC[C@H](C)[C@@H]([C@H](C)CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)N[C@H](C)C(OC(=O)c1ccc(C(C)=O)cc1)c1ccccc1)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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate?

The InChIKey is UOWWMIJXYCVTSJ-XYJYCQOLSA-N. The full InChI is InChI=1S/C49H75N5O7/c1-15-31(6)44(53(14)48(59)42(29(2)3)51-47(58)43(30(4)5)52(12)13)32(7)28-41(56)54-27-19-22-40(54)33(8)34(9)46(57)50-35(10)45(38-20-17-16-18-21-38)61-49(60)39-25-23-37(24-26-39)36(11)55/h16-18,20-21,23-26,29-35,40,42-45H,15,19,22,27-28H2,1-14H3,(H,50,57)(H,51,58)/t31-,32+,33+,34+,35+,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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate has a molecular weight of 846.17 g/mol, XLogP of 7.18, 21 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylbutanoyl]amino]-1-phenylpropyl] 4-acetylbenzoate is sourced from PubChem (CID 144581029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).