(2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide

C41H55ClN8O8 — CID 134322010

About (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide

(2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide (PubChem CID 134322010) has the molecular formula C41H55ClN8O8 and a molecular weight of 823.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide
• PubChem CID: 134322010
• Molecular Formula: C41H55ClN8O8
• Molecular Weight: 823.39 g/mol
• Exact Mass: 822.38
• IUPAC Name: (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide
• SMILES: CC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CN(C)CCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C41H55ClN8O8/c1-24-9-6-10-28(17-24)19-31(46-41(58)44-30-12-7-11-29(42)20-30)36(53)45-32(23-51)39(56)48-14-8-13-33(48)40(57)49-16-15-47(5)22-35(49)37(54)43-26(3)38(55)50-21-25(2)18-34(50)27(4)52/h6-7,9-12,17,20,25-26,31-35,51H,8,13-16,18-19,21-23H2,1-5H3,(H,43,54)(H,45,53)(H2,44,46,58)/t25-,26+,31+,32+,33+,34+,35+/m1/s1
• InChIKey: YANPJPLAIDKGKT-YPPXEXABSA-N
• XLogP: 1.32
• TPSA: 200.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.39
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide (CID 134322010) is (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide is CC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@H](C)NC(=O)[C@@H]1CN(C)CCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)Nc1cccc(Cl)c1.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide?

The InChIKey is YANPJPLAIDKGKT-YPPXEXABSA-N. The full InChI is InChI=1S/C41H55ClN8O8/c1-24-9-6-10-28(17-24)19-31(46-41(58)44-30-12-7-11-29(42)20-30)36(53)45-32(23-51)39(56)48-14-8-13-33(48)40(57)49-16-15-47(5)22-35(49)37(54)43-26(3)38(55)50-21-25(2)18-34(50)27(4)52/h6-7,9-12,17,20,25-26,31-35,51H,8,13-16,18-19,21-23H2,1-5H3,(H,43,54)(H,45,53)(H2,44,46,58)/t25-,26+,31+,32+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide?

(2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide has a molecular weight of 823.39 g/mol, XLogP of 1.32, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S,4R)-2-acetyl-4-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-2-[(3-chlorophenyl)carbamoylamino]-3-(3-methylphenyl)propanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]-4-methylpiperazine-2-carboxamide is sourced from PubChem (CID 134322010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).