[(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

C25H40F3N5O10 — CID 88937537

IUPAC[(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
SMILESCOC(=O)CNC(=O)[C@@H]1COC/C=C/COC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)NC(C(C)C)C(=O)N1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H39N5O8.C2HF3O2/c1-13(2)18-22(32)26-16(21(31)25-10-17(29)34-5)12-36-9-7-6-8-35-11-15(24)20(30)27-19(14(3)4)23(33)28-18;3-2(4,5)1(6)7/h6-7,13-16,18-19H,8-12,24H2,1-5H3,(H,25,31)(H,26,32)(H,27,30)(H,28,33);(H,6,7)/b7-6+;/t15-,16-,18?,19-;/m0./s1
InChIKeyCPFYXHPCLJADLO-IDNWYNFISA-N
MW627.61 g/mol
LogP-3.45
Rot. Bonds5

About [(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

[(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 (PubChem CID 88937537) has the molecular formula C25H40F3N5O10 and a molecular weight of 627.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88937537
Molecular FormulaC25H40F3N5O10
Molecular Weight627.61 g/mol
Exact Mass627.27
IUPAC Name[(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
SMILESCOC(=O)CNC(=O)[C@@H]1COC/C=C/COC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)NC(C(C)C)C(=O)N1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H39N5O8.C2HF3O2/c1-13(2)18-22(32)26-16(21(31)25-10-17(29)34-5)12-36-9-7-6-8-35-11-15(24)20(30)27-19(14(3)4)23(33)28-18;3-2(4,5)1(6)7/h6-7,13-16,18-19H,8-12,24H2,1-5H3,(H,25,31)(H,26,32)(H,27,30)(H,28,33);(H,6,7)/b7-6+;/t15-,16-,18?,19-;/m0./s1
InChIKeyCPFYXHPCLJADLO-IDNWYNFISA-N
XLogP-3.45
TPSA228.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.61
LogP ≤ 5-3.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

O-allyl L-seryl L-valyl L-valyl O-allyl L-seryl glycine methyl ester trifluoroacetate
CID 86671361
[(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
[(3S,6S,12S,16E)-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 88937541
O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671349

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)CNC(=O)[C@@H]1COC/C=C/COC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)NC(C(C)C)C(=O)N1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is CPFYXHPCLJADLO-IDNWYNFISA-N. The full InChI is InChI=1S/C23H39N5O8.C2HF3O2/c1-13(2)18-22(32)26-16(21(31)25-10-17(29)34-5)12-36-9-7-6-8-35-11-15(24)20(30)27-19(14(3)4)23(33)28-18;3-2(4,5)1(6)7/h6-7,13-16,18-19H,8-12,24H2,1-5H3,(H,25,31)(H,26,32)(H,27,30)(H,28,33);(H,6,7)/b7-6+;/t15-,16-,18?,19-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 627.61 g/mol, XLogP of -3.45, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88937537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).