N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide

C31H46N4O4 — CID 58590677

About N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide

N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 58590677) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58590677
• Molecular Formula: C31H46N4O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.35
• IUPAC Name: N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CC(CC(C)C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN
• InChI: InChI=1S/C31H46N4O4/c1-20(2)14-25(15-21(3)4)31(39)35-13-7-10-28(35)30(38)34-27(29(37)33-19-26(36)18-32)17-22-11-12-23-8-5-6-9-24(23)16-22/h5-6,8-9,11-12,16,20-21,25-28,36H,7,10,13-15,17-19,32H2,1-4H3,(H,33,37)(H,34,38)/t26?,27-,28?/m1/s1
• InChIKey: DZTRZOGCVHNAKR-QBYNGQAISA-N
• XLogP: 3.00
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide (CID 58590677) is N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide is CC(C)CC(CC(C)C)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN.

What is the InChIKey of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is DZTRZOGCVHNAKR-QBYNGQAISA-N. The full InChI is InChI=1S/C31H46N4O4/c1-20(2)14-25(15-21(3)4)31(39)35-13-7-10-28(35)30(38)34-27(29(37)33-19-26(36)18-32)17-22-11-12-23-8-5-6-9-24(23)16-22/h5-6,8-9,11-12,16,20-21,25-28,36H,7,10,13-15,17-19,32H2,1-4H3,(H,33,37)(H,34,38)/t26?,27-,28?/m1/s1.

What are the key properties of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide?

N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 538.73 g/mol, XLogP of 3.00, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58590677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).