ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride

C29H37Cl3FN5O4 — CID 171477650

IUPACethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(C)=O.Cl
InChIInChI=1S/C29H36Cl2FN5O4.ClH/c1-4-41-29(40)25(17-20-5-7-21(32)8-6-20)35-28(39)23(33-19(2)38)10-12-27-34-24-18-22(9-11-26(24)36(27)3)37(15-13-30)16-14-31;/h5-9,11,18,23,25H,4,10,12-17H2,1-3H3,(H,33,38)(H,35,39);1H/t23-,25-;/m0./s1
InChIKeyNPSDAKMMKYUGBL-CWAVIJBDSA-N
MW645.00 g/mol
LogP4.15
Rot. Bonds15

About ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride

ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride (PubChem CID 171477650) has the molecular formula C29H37Cl3FN5O4 and a molecular weight of 645.00 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride
PubChem CID171477650
Molecular FormulaC29H37Cl3FN5O4
Molecular Weight645.00 g/mol
Exact Mass643.19
IUPAC Nameethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(C)=O.Cl
InChIInChI=1S/C29H36Cl2FN5O4.ClH/c1-4-41-29(40)25(17-20-5-7-21(32)8-6-20)35-28(39)23(33-19(2)38)10-12-27-34-24-18-22(9-11-26(24)36(27)3)37(15-13-30)16-14-31;/h5-9,11,18,23,25H,4,10,12-17H2,1-3H3,(H,33,38)(H,35,39);1H/t23-,25-;/m0./s1
InChIKeyNPSDAKMMKYUGBL-CWAVIJBDSA-N
XLogP4.15
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.00
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate;dihydrochloride
CID 175541022
ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride
CID 175541056
(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 166530072
2-[[2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 175540907
ethyl (2S)-4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 171477676
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 175540911
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 171477655
ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 175540909
2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoic acid
CID 175540965
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
CID 175540903
ethyl (2S)-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 171477707
ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21144855

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride (CID 171477650) is ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride is CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CCc1nc2cc(N(CCCl)CCCl)ccc2n1C)NC(C)=O.Cl.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
The InChIKey is NPSDAKMMKYUGBL-CWAVIJBDSA-N. The full InChI is InChI=1S/C29H36Cl2FN5O4.ClH/c1-4-41-29(40)25(17-20-5-7-21(32)8-6-20)35-28(39)23(33-19(2)38)10-12-27-34-24-18-22(9-11-26(24)36(27)3)37(15-13-30)16-14-31;/h5-9,11,18,23,25H,4,10,12-17H2,1-3H3,(H,33,38)(H,35,39);1H/t23-,25-;/m0./s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride has a molecular weight of 645.00 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-acetamido-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-3-(4-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171477650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).