(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C38H53FN8O10 — CID 10771648

About (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10771648) has the molecular formula C38H53FN8O10 and a molecular weight of 800.89 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10771648
• Molecular Formula: C38H53FN8O10
• Molecular Weight: 800.89 g/mol
• Exact Mass: 800.39
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C38H53FN8O10/c1-19(2)31(37(56)42-18-29(41)49)47-38(57)32(20(3)4)46-35(54)27(13-14-30(50)51)44-36(55)28(17-23-7-6-8-24(39)15-23)45-33(52)21(5)43-34(53)26(40)16-22-9-11-25(48)12-10-22/h6-12,15,19-21,26-28,31-32,48H,13-14,16-18,40H2,1-5H3,(H2,41,49)(H,42,56)(H,43,53)(H,44,55)(H,45,52)(H,46,54)(H,47,57)(H,50,51)/t21-,26+,27+,28+,31+,32+/m1/s1
• InChIKey: IZOMMXMJELRTNG-JMZWVCJUSA-N
• XLogP: -1.13
• TPSA: 301.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.89
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10771648) is (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IZOMMXMJELRTNG-JMZWVCJUSA-N. The full InChI is InChI=1S/C38H53FN8O10/c1-19(2)31(37(56)42-18-29(41)49)47-38(57)32(20(3)4)46-35(54)27(13-14-30(50)51)44-36(55)28(17-23-7-6-8-24(39)15-23)45-33(52)21(5)43-34(53)26(40)16-22-9-11-25(48)12-10-22/h6-12,15,19-21,26-28,31-32,48H,13-14,16-18,40H2,1-5H3,(H2,41,49)(H,42,56)(H,43,53)(H,44,55)(H,45,52)(H,46,54)(H,47,57)(H,50,51)/t21-,26+,27+,28+,31+,32+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 800.89 g/mol, XLogP of -1.13, 22 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10771648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).