(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid

C23H23Cl2N3O3S — CID 23627460

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid
SMILESCNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIInChI=1S/C23H23Cl2N3O3S/c1-26-20-10-3-6-14(27-20)5-2-7-15-11-12-16(32-15)13-19(23(30)31)28-22(29)21-17(24)8-4-9-18(21)25/h3-4,6,8-12,19H,2,5,7,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyNWOOORGYRVRDTD-IBGZPJMESA-N
MW492.43 g/mol
LogP5.09
Rot. Bonds10

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid (PubChem CID 23627460) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid
PubChem CID23627460
Molecular FormulaC23H23Cl2N3O3S
Molecular Weight492.43 g/mol
Exact Mass491.08
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid
SMILESCNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIInChI=1S/C23H23Cl2N3O3S/c1-26-20-10-3-6-14(27-20)5-2-7-15-11-12-16(32-15)13-19(23(30)31)28-22(29)21-17(24)8-4-9-18(21)25/h3-4,6,8-12,19H,2,5,7,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyNWOOORGYRVRDTD-IBGZPJMESA-N
XLogP5.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid (CID 23627460) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid is CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid?
The InChIKey is NWOOORGYRVRDTD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c1-26-20-10-3-6-14(27-20)5-2-7-15-11-12-16(32-15)13-19(23(30)31)28-22(29)21-17(24)8-4-9-18(21)25/h3-4,6,8-12,19H,2,5,7,13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid has a molecular weight of 492.43 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[3-[6-(methylamino)-2-pyridinyl]propyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 23627460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).