(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid

C25H26N4O5 — CID 53484071

IUPAC(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1
InChIInChI=1S/C25H26N4O5/c1-15(2)22(24(31)32)29-23(30)17-6-4-16(5-7-17)21-13-10-19(14-26-21)28-25(33)27-18-8-11-20(34-3)12-9-18/h4-15,22H,1-3H3,(H,29,30)(H,31,32)(H2,27,28,33)/t22-/m0/s1
InChIKeyOWFDKHQRFPSFTJ-QFIPXVFZSA-N
MW462.51 g/mol
LogP4.24
Rot. Bonds8

About (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 53484071) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID53484071
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1
InChIInChI=1S/C25H26N4O5/c1-15(2)22(24(31)32)29-23(30)17-6-4-16(5-7-17)21-13-10-19(14-26-21)28-25(33)27-18-8-11-20(34-3)12-9-18/h4-15,22H,1-3H3,(H,29,30)(H,31,32)(H2,27,28,33)/t22-/m0/s1
InChIKeyOWFDKHQRFPSFTJ-QFIPXVFZSA-N
XLogP4.24
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid (CID 53484071) is (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid is COc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc3)nc2)cc1.
What is the InChIKey of (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is OWFDKHQRFPSFTJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-15(2)22(24(31)32)29-23(30)17-6-4-16(5-7-17)21-13-10-19(14-26-21)28-25(33)27-18-8-11-20(34-3)12-9-18/h4-15,22H,1-3H3,(H,29,30)(H,31,32)(H2,27,28,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[5-[(4-methoxyphenyl)carbamoylamino]-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 53484071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).