(2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide

C39H53N5O5 — CID 68822198

About (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide

(2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide (PubChem CID 68822198) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
• PubChem CID: 68822198
• Molecular Formula: C39H53N5O5
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.40
• IUPAC Name: (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
• SMILES: CC[C@H](C)C1(N(CC)C(N)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O
• InChI: InChI=1S/C39H53N5O5/c1-5-28(3)39(44(6-2)38(40)48)22-23-43(37(39)47)34(21-20-29-14-9-7-10-15-29)36(46)42-33(25-30-16-11-8-12-17-30)35(45)27-41-26-31-18-13-19-32(24-31)49-4/h7-19,24,28,33-35,41,45H,5-6,20-23,25-27H2,1-4H3,(H2,40,48)(H,42,46)/t28-,33-,34?,35+,39?/m0/s1
• InChIKey: RIONJLXCMZXZTN-YZXQMEPESA-N
• XLogP: 4.29
• TPSA: 137.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.88
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide (CID 68822198) is (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide is CC[C@H](C)C1(N(CC)C(N)=O)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O.

What is the InChIKey of (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide?

The InChIKey is RIONJLXCMZXZTN-YZXQMEPESA-N. The full InChI is InChI=1S/C39H53N5O5/c1-5-28(3)39(44(6-2)38(40)48)22-23-43(37(39)47)34(21-20-29-14-9-7-10-15-29)36(46)42-33(25-30-16-11-8-12-17-30)35(45)27-41-26-31-18-13-19-32(24-31)49-4/h7-19,24,28,33-35,41,45H,5-6,20-23,25-27H2,1-4H3,(H2,40,48)(H,42,46)/t28-,33-,34?,35+,39?/m0/s1.

What are the key properties of (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide?

(2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide has a molecular weight of 671.88 g/mol, XLogP of 4.29, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 68822198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).