(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C58H78N8O8 — CID 58384351

About (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58384351) has the molecular formula C58H78N8O8 and a molecular weight of 1015.31 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58384351
• Molecular Formula: C58H78N8O8
• Molecular Weight: 1015.31 g/mol
• Exact Mass: 1014.59
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](N)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C58H78N8O8/c1-33(59)51(69)63-49(57(3,4)5)55(73)65-31-35(26-45(65)53(71)61-43-24-14-18-37-16-9-11-22-41(37)43)28-47(67)39-20-13-21-40(30-39)48(68)29-36-27-46(54(72)62-44-25-15-19-38-17-10-12-23-42(38)44)66(32-36)56(74)50(58(6,7)8)64-52(70)34(2)60/h9-13,16-17,20-23,30,33-36,43-46,49-50H,14-15,18-19,24-29,31-32,59-60H2,1-8H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t33-,34-,35+,36+,43-,44-,45-,46-,49+,50+/m0/s1
• InChIKey: DJKBROOAAPGKNL-CNFCUURCSA-N
• XLogP: 5.41
• TPSA: 243.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.31
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 58384351) is (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C[C@H](N)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](C(=O)N[C@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is DJKBROOAAPGKNL-CNFCUURCSA-N. The full InChI is InChI=1S/C58H78N8O8/c1-33(59)51(69)63-49(57(3,4)5)55(73)65-31-35(26-45(65)53(71)61-43-24-14-18-37-16-9-11-22-41(37)43)28-47(67)39-20-13-21-40(30-39)48(68)29-36-27-46(54(72)62-44-25-15-19-38-17-10-12-23-42(38)44)66(32-36)56(74)50(58(6,7)8)64-52(70)34(2)60/h9-13,16-17,20-23,30,33-36,43-46,49-50H,14-15,18-19,24-29,31-32,59-60H2,1-8H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t33-,34-,35+,36+,43-,44-,45-,46-,49+,50+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1015.31 g/mol, XLogP of 5.41, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).