methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate

C30H46N4O7SSe — CID 175863661

About methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 175863661) has the molecular formula C30H46N4O7SSe and a molecular weight of 685.75 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 175863661
• Molecular Formula: C30H46N4O7SSe
• Molecular Weight: 685.75 g/mol
• Exact Mass: 686.23
• IUPAC Name: methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)N[Se]C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H46N4O7SSe/c1-19(2)24(32-25(35)22(18-20-12-9-8-10-13-20)31-29(39)41-30(3,4)5)28(38)43-33-21(15-17-42-7)26(36)34-16-11-14-23(34)27(37)40-6/h8-10,12-13,19,21-24,33H,11,14-18H2,1-7H3,(H,31,39)(H,32,35)/t21-,22-,23-,24-/m0/s1
• InChIKey: NVOUIXYBUGOJNM-ZJZGAYNASA-N
• XLogP: 2.28
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate (CID 175863661) is methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)N[Se]C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?

The InChIKey is NVOUIXYBUGOJNM-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H46N4O7SSe/c1-19(2)24(32-25(35)22(18-20-12-9-8-10-13-20)31-29(39)41-30(3,4)5)28(38)43-33-21(15-17-42-7)26(36)34-16-11-14-23(34)27(37)40-6/h8-10,12-13,19,21-24,33H,11,14-18H2,1-7H3,(H,31,39)(H,32,35)/t21-,22-,23-,24-/m0/s1.

What are the key properties of methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 685.75 g/mol, XLogP of 2.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175863661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).