methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid

C24H40F3N5O10 — CID 131740537

IUPACmethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)OC)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H39N5O8.C2HF3O2/c1-7-8-35-11-14(23)19(30)26-18(13(4)5)22(33)27-17(12(2)3)21(32)25-15(10-28)20(31)24-9-16(29)34-6;3-2(4,5)1(6)7/h7,12-15,17-18,28H,1,8-11,23H2,2-6H3,(H,24,31)(H,25,32)(H,26,30)(H,27,33);(H,6,7)/t14-,15-,17-,18-;/m0./s1
InChIKeyHYYHSKVAFMRYAD-CTUZEWNESA-N
MW615.60 g/mol
LogP-1.80
Rot. Bonds16

About methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid

methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 131740537) has the molecular formula C24H40F3N5O10 and a molecular weight of 615.60 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID131740537
Molecular FormulaC24H40F3N5O10
Molecular Weight615.60 g/mol
Exact Mass615.27
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)OC)C(C)C)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C22H39N5O8.C2HF3O2/c1-7-8-35-11-14(23)19(30)26-18(13(4)5)22(33)27-17(12(2)3)21(32)25-15(10-28)20(31)24-9-16(29)34-6;3-2(4,5)1(6)7/h7,12-15,17-18,28H,1,8-11,23H2,2-6H3,(H,24,31)(H,25,32)(H,26,30)(H,27,33);(H,6,7)/t14-,15-,17-,18-;/m0./s1
InChIKeyHYYHSKVAFMRYAD-CTUZEWNESA-N
XLogP-1.80
TPSA235.48 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.60
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester trifluoroacetate
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[(3S,6S,12S,16Z)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
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H-Val-Gly-Ser-Ser(Tfa)(Tfa)-OH
CID 87621005
[(3S,6S,9S,12S,16Z)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 88937539
methyl 2-[[(3S,6S,12S,16E)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 171932830
methyl 2-[[(3S,6S,9S,12S,16E)-12-amino-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 171932831
methyl 2-[[(3S,6S,12S)-12-amino-9,9-dimethyl-5,8,11-trioxo-6-propan-2-yl-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 173072654
methyl 2-[[(3S,6S,9S,12S)-12-amino-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carbonyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 173471100
[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-[[(2S)-4-methyl-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]azanium;2,2,2-trifluoroacetate
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H-D-Leu-Ser(allyl)-NHMe.TFA
CID 11326614
[(3S,6S,9S,12S,16E)-3-[(2-methoxy-2-oxoethyl)carbamoyl]-5,8,11-trioxo-6,9-di(propan-2-yl)-1,14-dioxa-4,7,10-triazacyclooctadec-16-en-12-yl]azanium;2,2,2-trifluoroacetate
CID 88937537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 131740537) is methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is C=CCOC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)OC)C(C)C)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is HYYHSKVAFMRYAD-CTUZEWNESA-N. The full InChI is InChI=1S/C22H39N5O8.C2HF3O2/c1-7-8-35-11-14(23)19(30)26-18(13(4)5)22(33)27-17(12(2)3)21(32)25-15(10-28)20(31)24-9-16(29)34-6;3-2(4,5)1(6)7/h7,12-15,17-18,28H,1,8-11,23H2,2-6H3,(H,24,31)(H,25,32)(H,26,30)(H,27,33);(H,6,7)/t14-,15-,17-,18-;/m0./s1.
What are the key properties of methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 615.60 g/mol, XLogP of -1.80, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131740537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).