ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate

C39H51ClF3N7O5 — CID 10056085

IUPACethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C39H51ClF3N7O5/c1-2-55-34(51)24-47-14-7-26(8-15-47)27-9-16-48(17-10-27)36(52)33(23-25-21-30(39(41,42)43)35(44)31(40)22-25)46-37(53)49-18-12-29(13-19-49)50-20-11-28-5-3-4-6-32(28)45-38(50)54/h3-6,21-22,26-27,29,33H,2,7-20,23-24,44H2,1H3,(H,45,54)(H,46,53)/t33-/m1/s1
InChIKeyAKDKPQQUXKARAT-MGBGTMOVSA-N
MW790.33 g/mol
LogP5.63
Rot. Bonds9

About ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate

ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate (PubChem CID 10056085) has the molecular formula C39H51ClF3N7O5 and a molecular weight of 790.33 g/mol. Its IUPAC name is ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
PubChem CID10056085
Molecular FormulaC39H51ClF3N7O5
Molecular Weight790.33 g/mol
Exact Mass789.36
IUPAC Nameethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C39H51ClF3N7O5/c1-2-55-34(51)24-47-14-7-26(8-15-47)27-9-16-48(17-10-27)36(52)33(23-25-21-30(39(41,42)43)35(44)31(40)22-25)46-37(53)49-18-12-29(13-19-49)50-20-11-28-5-3-4-6-32(28)45-38(50)54/h3-6,21-22,26-27,29,33H,2,7-20,23-24,44H2,1H3,(H,45,54)(H,46,53)/t33-/m1/s1
InChIKeyAKDKPQQUXKARAT-MGBGTMOVSA-N
XLogP5.63
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.33
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate (CID 10056085) is ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The InChIKey is AKDKPQQUXKARAT-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H51ClF3N7O5/c1-2-55-34(51)24-47-14-7-26(8-15-47)27-9-16-48(17-10-27)36(52)33(23-25-21-30(39(41,42)43)35(44)31(40)22-25)46-37(53)49-18-12-29(13-19-49)50-20-11-28-5-3-4-6-32(28)45-38(50)54/h3-6,21-22,26-27,29,33H,2,7-20,23-24,44H2,1H3,(H,45,54)(H,46,53)/t33-/m1/s1.
What are the key properties of ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate has a molecular weight of 790.33 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 10056085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).