2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate

C35H40F2N6O7 — CID 145381800

IUPAC2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(-c2nc3cc(C(CC(N)=O)NC(=O)[C@@H](N)[C@H](C)O)ccc3n2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C35H40F2N6O7/c1-20(44)33(39)35(48)41-29(18-32(38)47)25-7-11-31-30(17-25)40-34(43(31)19-23-4-10-27(36)28(37)16-23)24-5-8-26(9-6-24)42(12-14-49-21(2)45)13-15-50-22(3)46/h4-11,16-17,20,29,33,44H,12-15,18-19,39H2,1-3H3,(H2,38,47)(H,41,48)/t20-,29?,33-/m0/s1
InChIKeyWTCHISOWRCJWFD-XLRZISAFSA-N
MW694.74 g/mol
LogP2.70
Rot. Bonds16

About 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate (PubChem CID 145381800) has the molecular formula C35H40F2N6O7 and a molecular weight of 694.74 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate
PubChem CID145381800
Molecular FormulaC35H40F2N6O7
Molecular Weight694.74 g/mol
Exact Mass694.29
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(-c2nc3cc(C(CC(N)=O)NC(=O)[C@@H](N)[C@H](C)O)ccc3n2Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C35H40F2N6O7/c1-20(44)33(39)35(48)41-29(18-32(38)47)25-7-11-31-30(17-25)40-34(43(31)19-23-4-10-27(36)28(37)16-23)24-5-8-26(9-6-24)42(12-14-49-21(2)45)13-15-50-22(3)46/h4-11,16-17,20,29,33,44H,12-15,18-19,39H2,1-3H3,(H2,38,47)(H,41,48)/t20-,29?,33-/m0/s1
InChIKeyWTCHISOWRCJWFD-XLRZISAFSA-N
XLogP2.70
TPSA192.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate (CID 145381800) is 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(-c2nc3cc(C(CC(N)=O)NC(=O)[C@@H](N)[C@H](C)O)ccc3n2Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate?
The InChIKey is WTCHISOWRCJWFD-XLRZISAFSA-N. The full InChI is InChI=1S/C35H40F2N6O7/c1-20(44)33(39)35(48)41-29(18-32(38)47)25-7-11-31-30(17-25)40-34(43(31)19-23-4-10-27(36)28(37)16-23)24-5-8-26(9-6-24)42(12-14-49-21(2)45)13-15-50-22(3)46/h4-11,16-17,20,29,33,44H,12-15,18-19,39H2,1-3H3,(H2,38,47)(H,41,48)/t20-,29?,33-/m0/s1.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate has a molecular weight of 694.74 g/mol, XLogP of 2.70, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[5-[3-amino-1-[[(2S,3S)-2-amino-3-hydroxybutanoyl]amino]-3-oxopropyl]-1-[(3,4-difluorophenyl)methyl]benzimidazol-2-yl]anilino]ethyl acetate is sourced from PubChem (CID 145381800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).