(4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

C53H78N12O7 — CID 58384517

About (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

(4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 58384517) has the molecular formula C53H78N12O7 and a molecular weight of 995.28 g/mol. Its IUPAC name is (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 58384517
• Molecular Formula: C53H78N12O7
• Molecular Weight: 995.28 g/mol
• Exact Mass: 994.61
• IUPAC Name: (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N1C[C@H](NC(=O)CCc2cn([C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)nn2)CC1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C53H78N12O7/c1-31(34-18-13-12-14-19-34)56-48(69)41-26-37(28-63(41)50(71)44(52(4,5)6)59-46(67)32(2)54-10)57-43(66)25-24-36-29-65(62-61-36)38-27-42(49(70)58-40-23-17-21-35-20-15-16-22-39(35)40)64(30-38)51(72)45(53(7,8)9)60-47(68)33(3)55-11/h12-16,18-20,22,29,31-33,37-38,40-42,44-45,54-55H,17,21,23-28,30H2,1-11H3,(H,56,69)(H,57,66)(H,58,70)(H,59,67)(H,60,68)/t31-,32+,33+,37-,38+,40-,41?,42+,44?,45-/m1/s1
• InChIKey: HAPTXUJDRHWLEG-BZWOAVHTSA-N
• XLogP: 2.79
• TPSA: 240.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.28
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 58384517) is (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N1C[C@H](NC(=O)CCc2cn([C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)nn2)CC1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.

What is the InChIKey of (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

The InChIKey is HAPTXUJDRHWLEG-BZWOAVHTSA-N. The full InChI is InChI=1S/C53H78N12O7/c1-31(34-18-13-12-14-19-34)56-48(69)41-26-37(28-63(41)50(71)44(52(4,5)6)59-46(67)32(2)54-10)57-43(66)25-24-36-29-65(62-61-36)38-27-42(49(70)58-40-23-17-21-35-20-15-16-22-39(35)40)64(30-38)51(72)45(53(7,8)9)60-47(68)33(3)55-11/h12-16,18-20,22,29,31-33,37-38,40-42,44-45,54-55H,17,21,23-28,30H2,1-11H3,(H,56,69)(H,57,66)(H,58,70)(H,59,67)(H,60,68)/t31-,32+,33+,37-,38+,40-,41?,42+,44?,45-/m1/s1.

What are the key properties of (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

(4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 995.28 g/mol, XLogP of 2.79, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[3-[1-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]triazol-4-yl]propanoylamino]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).