[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate

C22H32N6O10 — CID 173389873

IUPAC[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate
SMILESC[C@H](N)C(=O)OC[C@H](N)C(=O)OC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O)cc1
InChIInChI=1S/C22H32N6O10/c1-10(23)18(30)35-8-15(26)19(31)36-9-16(27)22(34)37-12-4-2-11(3-5-12)6-13(24)20(32)38-21(33)14(25)7-17(28)29/h2-5,10,13-16H,6-9,23-27H2,1H3,(H2,28,29)/t10-,13-,14-,15-,16-/m0/s1
InChIKeyKHOLJMFRCKCQOQ-QZXGQWDYSA-N
MW540.53 g/mol
LogP-4.18
Rot. Bonds14

About [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate

[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate (PubChem CID 173389873) has the molecular formula C22H32N6O10 and a molecular weight of 540.53 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate
PubChem CID173389873
Molecular FormulaC22H32N6O10
Molecular Weight540.53 g/mol
Exact Mass540.22
IUPAC Name[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate
SMILESC[C@H](N)C(=O)OC[C@H](N)C(=O)OC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O)cc1
InChIInChI=1S/C22H32N6O10/c1-10(23)18(30)35-8-15(26)19(31)36-9-16(27)22(34)37-12-4-2-11(3-5-12)6-13(24)20(32)38-21(33)14(25)7-17(28)29/h2-5,10,13-16H,6-9,23-27H2,1H3,(H2,28,29)/t10-,13-,14-,15-,16-/m0/s1
InChIKeyKHOLJMFRCKCQOQ-QZXGQWDYSA-N
XLogP-4.18
TPSA295.46 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 5-4.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate?
The IUPAC name of [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate (CID 173389873) is [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate.
What is the SMILES notation for [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate?
The canonical SMILES for [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate is C[C@H](N)C(=O)OC[C@H](N)C(=O)OC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O)cc1.
What is the InChIKey of [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate?
The InChIKey is KHOLJMFRCKCQOQ-QZXGQWDYSA-N. The full InChI is InChI=1S/C22H32N6O10/c1-10(23)18(30)35-8-15(26)19(31)36-9-16(27)22(34)37-12-4-2-11(3-5-12)6-13(24)20(32)38-21(33)14(25)7-17(28)29/h2-5,10,13-16H,6-9,23-27H2,1H3,(H2,28,29)/t10-,13-,14-,15-,16-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate?
[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate has a molecular weight of 540.53 g/mol, XLogP of -4.18, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl]oxypropanoyl]oxyphenyl]propanoyl] (2S)-2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 173389873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).