4-[[(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]amino]-4-oxobutanoic acid

C29H43N5O6 — CID 131990948

About 4-[[(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]amino]-4-oxobutanoic acid

4-[[(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]amino]-4-oxobutanoic acid (PubChem CID 131990948) has the molecular formula C29H43N5O6 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-[[(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]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(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]amino]-4-oxobutanoic acid
• PubChem CID: 131990948
• Molecular Formula: C29H43N5O6
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.32
• IUPAC Name: 4-[[(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]amino]-4-oxobutanoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C29H43N5O6/c1-17(30-5)26(38)33-25(29(2,3)4)28(40)34-16-19(31-23(35)13-14-24(36)37)15-22(34)27(39)32-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,17,19,21-22,25,30H,8,10,12-16H2,1-5H3,(H,31,35)(H,32,39)(H,33,38)(H,36,37)/t17-,19-,21+,22-,25+/m0/s1
• InChIKey: NVFKXVUYJYOPML-VKXGETQGSA-N
• XLogP: 1.27
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(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]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(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]amino]-4-oxobutanoic acid (CID 131990948) is 4-[[(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]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(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]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(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]amino]-4-oxobutanoic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCC(=O)O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 4-[[(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]amino]-4-oxobutanoic acid?

The InChIKey is NVFKXVUYJYOPML-VKXGETQGSA-N. The full InChI is InChI=1S/C29H43N5O6/c1-17(30-5)26(38)33-25(29(2,3)4)28(40)34-16-19(31-23(35)13-14-24(36)37)15-22(34)27(39)32-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,17,19,21-22,25,30H,8,10,12-16H2,1-5H3,(H,31,35)(H,32,39)(H,33,38)(H,36,37)/t17-,19-,21+,22-,25+/m0/s1.

What are the key properties of 4-[[(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]amino]-4-oxobutanoic acid?

4-[[(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]amino]-4-oxobutanoic acid has a molecular weight of 557.69 g/mol, XLogP of 1.27, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(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]amino]-4-oxobutanoic acid is sourced from PubChem (CID 131990948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).