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

C24H34N6O8 — CID 25254902

IUPAC2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]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](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C24H34N6O8/c1-14(31)21(23(37)27-12-19(33)26-13-20(34)35)29-22(36)17-8-5-9-30(17)24(38)16(28-18(32)11-25)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,21,31H,5,8-13,25H2,1H3,(H,26,33)(H,27,37)(H,28,32)(H,29,36)(H,34,35)/t14-,16+,17+,21+/m1/s1
InChIKeyJWBSOWVZSDHJSP-IOFRSVQKSA-N
MW534.57 g/mol
LogP-3.15
Rot. Bonds13

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

2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 25254902) has the molecular formula C24H34N6O8 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
PubChem CID25254902
Molecular FormulaC24H34N6O8
Molecular Weight534.57 g/mol
Exact Mass534.24
IUPAC Name2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]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](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C24H34N6O8/c1-14(31)21(23(37)27-12-19(33)26-13-20(34)35)29-22(36)17-8-5-9-30(17)24(38)16(28-18(32)11-25)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,21,31H,5,8-13,25H2,1H3,(H,26,33)(H,27,37)(H,28,32)(H,29,36)(H,34,35)/t14-,16+,17+,21+/m1/s1
InChIKeyJWBSOWVZSDHJSP-IOFRSVQKSA-N
XLogP-3.15
TPSA220.26 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 5-3.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid (CID 25254902) is 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]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](Cc1ccccc1)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-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is JWBSOWVZSDHJSP-IOFRSVQKSA-N. The full InChI is InChI=1S/C24H34N6O8/c1-14(31)21(23(37)27-12-19(33)26-13-20(34)35)29-22(36)17-8-5-9-30(17)24(38)16(28-18(32)11-25)10-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,21,31H,5,8-13,25H2,1H3,(H,26,33)(H,27,37)(H,28,32)(H,29,36)(H,34,35)/t14-,16+,17+,21+/m1/s1.
What are the key properties of 2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 534.57 g/mol, XLogP of -3.15, 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-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 25254902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).