N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide

C25H37N7O9 — CID 146265219

About N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide

N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide (PubChem CID 146265219) has the molecular formula C25H37N7O9 and a molecular weight of 579.61 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 146265219
• Molecular Formula: C25H37N7O9
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C25H37N7O9/c1-13(26)22(38)31-18(12-34)25(41)32-8-2-3-19(32)24(40)28-10-20(36)29-16(9-14-4-6-15(35)7-5-14)23(39)30-17(11-33)21(27)37/h4-7,13,16-19,33-35H,2-3,8-12,26H2,1H3,(H2,27,37)(H,28,40)(H,29,36)(H,30,39)(H,31,38)/t13-,16-,17-,18?,19?/m0/s1
• InChIKey: IREJIFKKWFVMSZ-RYQFOWTFSA-N
• XLogP: -4.69
• TPSA: 266.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide (CID 146265219) is N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide is C[C@H](N)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IREJIFKKWFVMSZ-RYQFOWTFSA-N. The full InChI is InChI=1S/C25H37N7O9/c1-13(26)22(38)31-18(12-34)25(41)32-8-2-3-19(32)24(40)28-10-20(36)29-16(9-14-4-6-15(35)7-5-14)23(39)30-17(11-33)21(27)37/h4-7,13,16-19,33-35H,2-3,8-12,26H2,1H3,(H2,27,37)(H,28,40)(H,29,36)(H,30,39)(H,31,38)/t13-,16-,17-,18?,19?/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide?

N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 579.61 g/mol, XLogP of -4.69, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146265219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).