2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

C38H44N6O3S — CID 58655826

IUPAC2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(N(Cc2ccc3nc(-c4csc(CN(CC(=O)O)Cc5nc6ccccc6[nH]5)n4)oc3c2)C(C)C)cc1
InChIInChI=1S/C38H44N6O3S/c1-5-9-27(10-6-2)28-14-16-29(17-15-28)44(25(3)4)20-26-13-18-32-34(19-26)47-38(42-32)33-24-48-36(41-33)22-43(23-37(45)46)21-35-39-30-11-7-8-12-31(30)40-35/h7-8,11-19,24-25,27H,5-6,9-10,20-23H2,1-4H3,(H,39,40)(H,45,46)
InChIKeyQZBVEGWHSOJWIP-UHFFFAOYSA-N
MW664.88 g/mol
LogP9.01
Rot. Bonds16

About 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid

2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (PubChem CID 58655826) has the molecular formula C38H44N6O3S and a molecular weight of 664.88 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
PubChem CID58655826
Molecular FormulaC38H44N6O3S
Molecular Weight664.88 g/mol
Exact Mass664.32
IUPAC Name2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
SMILESCCCC(CCC)c1ccc(N(Cc2ccc3nc(-c4csc(CN(CC(=O)O)Cc5nc6ccccc6[nH]5)n4)oc3c2)C(C)C)cc1
InChIInChI=1S/C38H44N6O3S/c1-5-9-27(10-6-2)28-14-16-29(17-15-28)44(25(3)4)20-26-13-18-32-34(19-26)47-38(42-32)33-24-48-36(41-33)22-43(23-37(45)46)21-35-39-30-11-7-8-12-31(30)40-35/h7-8,11-19,24-25,27H,5-6,9-10,20-23H2,1-4H3,(H,39,40)(H,45,46)
InChIKeyQZBVEGWHSOJWIP-UHFFFAOYSA-N
XLogP9.01
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid (CID 58655826) is 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is CCCC(CCC)c1ccc(N(Cc2ccc3nc(-c4csc(CN(CC(=O)O)Cc5nc6ccccc6[nH]5)n4)oc3c2)C(C)C)cc1.
What is the InChIKey of 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
The InChIKey is QZBVEGWHSOJWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O3S/c1-5-9-27(10-6-2)28-14-16-29(17-15-28)44(25(3)4)20-26-13-18-32-34(19-26)47-38(42-32)33-24-48-36(41-33)22-43(23-37(45)46)21-35-39-30-11-7-8-12-31(30)40-35/h7-8,11-19,24-25,27H,5-6,9-10,20-23H2,1-4H3,(H,39,40)(H,45,46).
What are the key properties of 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid?
2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid has a molecular weight of 664.88 g/mol, XLogP of 9.01, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-benzimidazol-2-ylmethyl-[[4-[6-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]-1,3-benzoxazol-2-yl]-1,3-thiazol-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 58655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).