3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C18H26ClN3O6S — CID 53374668

IUPAC3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H26ClN3O6S/c19-11-9-14(17(24)15(10-11)29(26,27)28)22-16(23)8-7-13(20)18(25)21-12-5-3-1-2-4-6-12/h9-10,12-13,24H,1-8,20H2,(H,21,25)(H,22,23)(H,26,27,28)/t13-/m0/s1
InChIKeyJBQODLLVLLMJRU-ZDUSSCGKSA-N
MW447.94 g/mol
LogP2.18
Rot. Bonds7

About 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53374668) has the molecular formula C18H26ClN3O6S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53374668
Molecular FormulaC18H26ClN3O6S
Molecular Weight447.94 g/mol
Exact Mass447.12
IUPAC Name3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H26ClN3O6S/c19-11-9-14(17(24)15(10-11)29(26,27)28)22-16(23)8-7-13(20)18(25)21-12-5-3-1-2-4-6-12/h9-10,12-13,24H,1-8,20H2,(H,21,25)(H,22,23)(H,26,27,28)/t13-/m0/s1
InChIKeyJBQODLLVLLMJRU-ZDUSSCGKSA-N
XLogP2.18
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53374668) is 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is N[C@@H](CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O)C(=O)NC1CCCCCC1.
What is the InChIKey of 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is JBQODLLVLLMJRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26ClN3O6S/c19-11-9-14(17(24)15(10-11)29(26,27)28)22-16(23)8-7-13(20)18(25)21-12-5-3-1-2-4-6-12/h9-10,12-13,24H,1-8,20H2,(H,21,25)(H,22,23)(H,26,27,28)/t13-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 447.94 g/mol, XLogP of 2.18, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-(cycloheptylamino)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53374668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).