tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C43H40FN3O10 — CID 44662630

IUPACtert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1
InChIInChI=1S/C43H40FN3O10/c1-43(2,3)57-38(48)20-19-34(47-42(52)54-24-26-9-5-4-6-10-26)40(50)46-35(21-27-23-45-33-12-8-7-11-31(27)33)41(51)56-30-17-18-32-36(22-30)53-25-37(39(32)49)55-29-15-13-28(44)14-16-29/h4-18,22-23,25,34-35,45H,19-21,24H2,1-3H3,(H,46,50)(H,47,52)/t34-,35-/m1/s1
InChIKeyFFBVRJPWMGLWAB-VSJLXWSYSA-N
MW777.80 g/mol
LogP7.26
Rot. Bonds14

About tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 44662630) has the molecular formula C43H40FN3O10 and a molecular weight of 777.80 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID44662630
Molecular FormulaC43H40FN3O10
Molecular Weight777.80 g/mol
Exact Mass777.27
IUPAC Nametert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1
InChIInChI=1S/C43H40FN3O10/c1-43(2,3)57-38(48)20-19-34(47-42(52)54-24-26-9-5-4-6-10-26)40(50)46-35(21-27-23-45-33-12-8-7-11-31(27)33)41(51)56-30-17-18-32-36(22-30)53-25-37(39(32)49)55-29-15-13-28(44)14-16-29/h4-18,22-23,25,34-35,45H,19-21,24H2,1-3H3,(H,46,50)(H,47,52)/t34-,35-/m1/s1
InChIKeyFFBVRJPWMGLWAB-VSJLXWSYSA-N
XLogP7.26
TPSA175.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 3832057
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
CID 25186248
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
tert-butyl (4R)-5-[[(2S)-1-(1H-indol-3-yl)-3-methoxy-1,3-dioxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 135013320
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15755326
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396
benzyl N-[(2S)-5-amino-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 24780193
tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11606059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 44662630) is tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1.
What is the InChIKey of tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FFBVRJPWMGLWAB-VSJLXWSYSA-N. The full InChI is InChI=1S/C43H40FN3O10/c1-43(2,3)57-38(48)20-19-34(47-42(52)54-24-26-9-5-4-6-10-26)40(50)46-35(21-27-23-45-33-12-8-7-11-31(27)33)41(51)56-30-17-18-32-36(22-30)53-25-37(39(32)49)55-29-15-13-28(44)14-16-29/h4-18,22-23,25,34-35,45H,19-21,24H2,1-3H3,(H,46,50)(H,47,52)/t34-,35-/m1/s1.
What are the key properties of tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 777.80 g/mol, XLogP of 7.26, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 44662630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).