methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate

C30H50N4O4 — CID 58650273

About methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate (PubChem CID 58650273) has the molecular formula C30H50N4O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate
• PubChem CID: 58650273
• Molecular Formula: C30H50N4O4
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.38
• IUPAC Name: methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C30H50N4O4/c1-20(2)23(19-34-18-14-17-22(34)28(37)38-10)33(9)27(36)25(29(3,4)5)32-26(35)24(31-8)30(6,7)21-15-12-11-13-16-21/h11-13,15-16,20,22-25,31H,14,17-19H2,1-10H3,(H,32,35)/t22-,23+,24+,25+/m0/s1
• InChIKey: QXJNXPRGIQJCIR-ZYQDXHPFSA-N
• XLogP: 3.20
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate (CID 58650273) is methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](CN1CCC[C@H]1C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate?

The InChIKey is QXJNXPRGIQJCIR-ZYQDXHPFSA-N. The full InChI is InChI=1S/C30H50N4O4/c1-20(2)23(19-34-18-14-17-22(34)28(37)38-10)33(9)27(36)25(29(3,4)5)32-26(35)24(31-8)30(6,7)21-15-12-11-13-16-21/h11-13,15-16,20,22-25,31H,14,17-19H2,1-10H3,(H,32,35)/t22-,23+,24+,25+/m0/s1.

What are the key properties of methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate has a molecular weight of 530.75 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58650273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).