2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid

C18H24Cl2N6O5S — CID 67761577

IUPAC2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C18H24Cl2N6O5S/c1-2-26(10-15(27)28)17(29)14(4-3-5-22-18-23-6-7-24-18)25-32(30,31)11-8-12(19)16(21)13(20)9-11/h6-9,14,25H,2-5,10,21H2,1H3,(H,27,28)(H2,22,23,24)/t14-/m0/s1
InChIKeyDYDYLMQRTZMZBA-AWEZNQCLSA-N
MW507.40 g/mol
LogP1.77
Rot. Bonds12

About 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid

2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid (PubChem CID 67761577) has the molecular formula C18H24Cl2N6O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid
PubChem CID67761577
Molecular FormulaC18H24Cl2N6O5S
Molecular Weight507.40 g/mol
Exact Mass506.09
IUPAC Name2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C18H24Cl2N6O5S/c1-2-26(10-15(27)28)17(29)14(4-3-5-22-18-23-6-7-24-18)25-32(30,31)11-8-12(19)16(21)13(20)9-11/h6-9,14,25H,2-5,10,21H2,1H3,(H,27,28)(H2,22,23,24)/t14-/m0/s1
InChIKeyDYDYLMQRTZMZBA-AWEZNQCLSA-N
XLogP1.77
TPSA170.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid (CID 67761577) is 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)[C@H](CCCNc1ncc[nH]1)NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid?
The InChIKey is DYDYLMQRTZMZBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24Cl2N6O5S/c1-2-26(10-15(27)28)17(29)14(4-3-5-22-18-23-6-7-24-18)25-32(30,31)11-8-12(19)16(21)13(20)9-11/h6-9,14,25H,2-5,10,21H2,1H3,(H,27,28)(H2,22,23,24)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid?
2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid has a molecular weight of 507.40 g/mol, XLogP of 1.77, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-5-(1H-imidazol-2-ylamino)pentanoyl]-ethylamino]acetic acid is sourced from PubChem (CID 67761577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).