2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid

C24H33FN6O8 — CID 46906129

IUPAC2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C24H33FN6O8/c1-13(32)21(23(38)28-11-19(34)27-12-20(35)36)30-22(37)17-3-2-8-31(17)24(39)16(29-18(33)10-26)9-14-4-6-15(25)7-5-14/h4-7,13,16-17,21,32H,2-3,8-12,26H2,1H3,(H,27,34)(H,28,38)(H,29,33)(H,30,37)(H,35,36)/t13-,16+,17+,21+/m1/s1
InChIKeyRWBVOLUNWXRGQL-KTEKHNOJSA-N
MW552.56 g/mol
LogP-3.01
Rot. Bonds13

About 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 46906129) has the molecular formula C24H33FN6O8 and a molecular weight of 552.56 g/mol. Its IUPAC name is 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
PubChem CID46906129
Molecular FormulaC24H33FN6O8
Molecular Weight552.56 g/mol
Exact Mass552.23
IUPAC Name2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C24H33FN6O8/c1-13(32)21(23(38)28-11-19(34)27-12-20(35)36)30-22(37)17-3-2-8-31(17)24(39)16(29-18(33)10-26)9-14-4-6-15(25)7-5-14/h4-7,13,16-17,21,32H,2-3,8-12,26H2,1H3,(H,27,34)(H,28,38)(H,29,33)(H,30,37)(H,35,36)/t13-,16+,17+,21+/m1/s1
InChIKeyRWBVOLUNWXRGQL-KTEKHNOJSA-N
XLogP-3.01
TPSA220.26 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid (CID 46906129) is 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is RWBVOLUNWXRGQL-KTEKHNOJSA-N. The full InChI is InChI=1S/C24H33FN6O8/c1-13(32)21(23(38)28-11-19(34)27-12-20(35)36)30-22(37)17-3-2-8-31(17)24(39)16(29-18(33)10-26)9-14-4-6-15(25)7-5-14/h4-7,13,16-17,21,32H,2-3,8-12,26H2,1H3,(H,27,34)(H,28,38)(H,29,33)(H,30,37)(H,35,36)/t13-,16+,17+,21+/m1/s1.
What are the key properties of 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 552.56 g/mol, XLogP of -3.01, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 46906129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).