2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid

C35H36ClF3N4O9 — CID 137366038

IUPAC2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)NCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H36ClF3N4O9/c1-19(2)29(31(47)35(37,38)39)42-34(50)30(21-7-11-24(51-3)12-8-21)43-33(49)26(16-20-5-4-6-23(36)15-20)41-32(48)22-9-13-25(14-10-22)52-18-27(44)40-17-28(45)46/h4-15,19,26,29-30H,16-18H2,1-3H3,(H,40,44)(H,41,48)(H,42,50)(H,43,49)(H,45,46)/t26-,29-,30-/m0/s1
InChIKeyUISKEBRGZZYOGA-NSGJQZOKSA-N
MW749.14 g/mol
LogP3.40
Rot. Bonds17

About 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid

2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid (PubChem CID 137366038) has the molecular formula C35H36ClF3N4O9 and a molecular weight of 749.14 g/mol. Its IUPAC name is 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid
PubChem CID137366038
Molecular FormulaC35H36ClF3N4O9
Molecular Weight749.14 g/mol
Exact Mass748.21
IUPAC Name2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)NCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H36ClF3N4O9/c1-19(2)29(31(47)35(37,38)39)42-34(50)30(21-7-11-24(51-3)12-8-21)43-33(49)26(16-20-5-4-6-23(36)15-20)41-32(48)22-9-13-25(14-10-22)52-18-27(44)40-17-28(45)46/h4-15,19,26,29-30H,16-18H2,1-3H3,(H,40,44)(H,41,48)(H,42,50)(H,43,49)(H,45,46)/t26-,29-,30-/m0/s1
InChIKeyUISKEBRGZZYOGA-NSGJQZOKSA-N
XLogP3.40
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.14
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid (CID 137366038) is 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)NCC(=O)O)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid?
The InChIKey is UISKEBRGZZYOGA-NSGJQZOKSA-N. The full InChI is InChI=1S/C35H36ClF3N4O9/c1-19(2)29(31(47)35(37,38)39)42-34(50)30(21-7-11-24(51-3)12-8-21)43-33(49)26(16-20-5-4-6-23(36)15-20)41-32(48)22-9-13-25(14-10-22)52-18-27(44)40-17-28(45)46/h4-15,19,26,29-30H,16-18H2,1-3H3,(H,40,44)(H,41,48)(H,42,50)(H,43,49)(H,45,46)/t26-,29-,30-/m0/s1.
What are the key properties of 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid?
2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid has a molecular weight of 749.14 g/mol, XLogP of 3.40, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 137366038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).