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

C27H44F3N5O10 — CID 86671361

IUPACmethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)COCC=C)C(C)C)C(C)C)C(=O)NCC(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H43N5O8.C2HF3O2/c1-8-10-37-13-17(26)22(32)29-21(16(5)6)25(35)30-20(15(3)4)24(34)28-18(14-38-11-9-2)23(33)27-12-19(31)36-7;3-2(4,5)1(6)7/h8-9,15-18,20-21H,1-2,10-14,26H2,3-7H3,(H,27,33)(H,28,34)(H,29,32)(H,30,35);(H,6,7)/t17-,18-,20-,21-;/m0./s1
InChIKeyDWXHBDPYZYVCJE-STNHRBEZSA-N
MW655.67 g/mol
LogP-0.59
Rot. Bonds19

About methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-prop-2-enoxypropanoyl]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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 86671361) has the molecular formula C27H44F3N5O10 and a molecular weight of 655.67 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-prop-2-enoxypropanoyl]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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID86671361
Molecular FormulaC27H44F3N5O10
Molecular Weight655.67 g/mol
Exact Mass655.30
IUPAC Namemethyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)COCC=C)C(C)C)C(C)C)C(=O)NCC(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H43N5O8.C2HF3O2/c1-8-10-37-13-17(26)22(32)29-21(16(5)6)25(35)30-20(15(3)4)24(34)28-18(14-38-11-9-2)23(33)27-12-19(31)36-7;3-2(4,5)1(6)7/h8-9,15-18,20-21H,1-2,10-14,26H2,3-7H3,(H,27,33)(H,28,34)(H,29,32)(H,30,35);(H,6,7)/t17-,18-,20-,21-;/m0./s1
InChIKeyDWXHBDPYZYVCJE-STNHRBEZSA-N
XLogP-0.59
TPSA224.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.67
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671357
[(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
CID 87398966
[(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
O-allyl L-seryl L-valyl L-valyl L-seryl glycine methyl ester trifluoroacetate
CID 131740537
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
CID 11147266
H-D-Leu-Ser(allyl)-NHMe.TFA
CID 11326614
H-Thr(1)-Val-Val-NH2.Ac-Val-Val-(1).TFA
CID 11600009
[(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-prop-2-enoxypropanoyl]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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 86671361) is methyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-prop-2-enoxypropanoyl]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-prop-2-enoxypropanoyl]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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is C=CCOC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)COCC=C)C(C)C)C(C)C)C(=O)NCC(=O)OC.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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is DWXHBDPYZYVCJE-STNHRBEZSA-N. The full InChI is InChI=1S/C25H43N5O8.C2HF3O2/c1-8-10-37-13-17(26)22(32)29-21(16(5)6)25(35)30-20(15(3)4)24(34)28-18(14-38-11-9-2)23(33)27-12-19(31)36-7;3-2(4,5)1(6)7/h8-9,15-18,20-21H,1-2,10-14,26H2,3-7H3,(H,27,33)(H,28,34)(H,29,32)(H,30,35);(H,6,7)/t17-,18-,20-,21-;/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-prop-2-enoxypropanoyl]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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 655.67 g/mol, XLogP of -0.59, 19 rotatable bonds, 6 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-prop-2-enoxypropanoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86671361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).