N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide

C29H42N4O4 — CID 21021420

About N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide

N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide (PubChem CID 21021420) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 21021420
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide
• SMILES: CCCC(CCC)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CN
• InChI: InChI=1S/C29H42N4O4/c1-3-8-22(9-4-2)29(37)33-15-7-12-26(33)28(36)32-25(27(35)31-19-24(34)18-30)17-20-13-14-21-10-5-6-11-23(21)16-20/h5-6,10-11,13-14,16,22,24-26,34H,3-4,7-9,12,15,17-19,30H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: IEHNGBKCHRGHAN-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide (CID 21021420) is N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide is CCCC(CCC)C(=O)N1CCCC1C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC(O)CN.

What is the InChIKey of N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide?

The InChIKey is IEHNGBKCHRGHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-3-8-22(9-4-2)29(37)33-15-7-12-26(33)28(36)32-25(27(35)31-19-24(34)18-30)17-20-13-14-21-10-5-6-11-23(21)16-20/h5-6,10-11,13-14,16,22,24-26,34H,3-4,7-9,12,15,17-19,30H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide?

N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide has a molecular weight of 510.68 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).