N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide

C30H43N5O4 — CID 58590774

About N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide

N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 58590774) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 58590774
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCNC(=O)[C@H](C)N
• InChI: InChI=1S/C30H43N5O4/c1-5-22(6-2)29(38)35-16-9-12-26(35)28(37)33-25(30(39)34(4)17-15-32-27(36)20(3)31)19-21-13-14-23-10-7-8-11-24(23)18-21/h7-8,10-11,13-14,18,20,22,25-26H,5-6,9,12,15-17,19,31H2,1-4H3,(H,32,36)(H,33,37)/t20-,25+,26?/m0/s1
• InChIKey: NOFFMNOESZTZEY-VHXDUDQTSA-N
• XLogP: 2.22
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide (CID 58590774) is N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide is CCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)CCNC(=O)[C@H](C)N.

What is the InChIKey of N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?

The InChIKey is NOFFMNOESZTZEY-VHXDUDQTSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-5-22(6-2)29(38)35-16-9-12-26(35)28(37)33-25(30(39)34(4)17-15-32-27(36)20(3)31)19-21-13-14-23-10-7-8-11-24(23)18-21/h7-8,10-11,13-14,18,20,22,25-26H,5-6,9,12,15-17,19,31H2,1-4H3,(H,32,36)(H,33,37)/t20-,25+,26?/m0/s1.

What are the key properties of N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide?

N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 2.22, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-[[(2S)-2-aminopropanoyl]amino]ethyl-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58590774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).