(2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C58H86N10O10 — CID 175006026

About (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 175006026) has the molecular formula C58H86N10O10 and a molecular weight of 1083.39 g/mol. Its IUPAC name is (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175006026
• Molecular Formula: C58H86N10O10
• Molecular Weight: 1083.39 g/mol
• Exact Mass: 1082.65
• IUPAC Name: (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1C[C@@H](OCCC(=O)N2CCN(C(=O)CCO[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)C)C3)CC2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C
• InChI: InChI=1S/C58H86N10O10/c1-35(2)51(63-53(71)37(5)59-7)57(75)67-33-41(31-47(67)55(73)61-45-21-13-17-39-15-9-11-19-43(39)45)77-29-23-49(69)65-25-27-66(28-26-65)50(70)24-30-78-42-32-48(56(74)62-46-22-14-18-40-16-10-12-20-44(40)46)68(34-42)58(76)52(36(3)4)64-54(72)38(6)60-8/h9-12,15-16,19-20,35-38,41-42,45-48,51-52,59-60H,13-14,17-18,21-34H2,1-8H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)/t37?,38?,41-,42-,45+,46+,47-,48-,51?,52?/m0/s1
• InChIKey: SFDKOJJVNXENCS-LCVBJLBVSA-N
• XLogP: 2.29
• TPSA: 240.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.39
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 175006026) is (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1C[C@@H](OCCC(=O)N2CCN(C(=O)CCO[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)C)C3)CC2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.

What is the InChIKey of (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is SFDKOJJVNXENCS-LCVBJLBVSA-N. The full InChI is InChI=1S/C58H86N10O10/c1-35(2)51(63-53(71)37(5)59-7)57(75)67-33-41(31-47(67)55(73)61-45-21-13-17-39-15-9-11-19-43(39)45)77-29-23-49(69)65-25-27-66(28-26-65)50(70)24-30-78-42-32-48(56(74)62-46-22-14-18-40-16-10-12-20-44(40)46)68(34-42)58(76)52(36(3)4)64-54(72)38(6)60-8/h9-12,15-16,19-20,35-38,41-42,45-48,51-52,59-60H,13-14,17-18,21-34H2,1-8H3,(H,61,73)(H,62,74)(H,63,71)(H,64,72)/t37?,38?,41-,42-,45+,46+,47-,48-,51?,52?/m0/s1.

What are the key properties of (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1083.39 g/mol, XLogP of 2.29, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175006026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).