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

C25H40F3N5O10 — CID 173471100

IUPACmethyl 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
SMILESCOC(=O)CNC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](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)/t15-,16-,18-,19-;/m0./s1
InChIKeyCPFYXHPCLJADLO-ZMUKGCGMSA-N
MW627.61 g/mol
LogP-1.39
Rot. Bonds5

About 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

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 (PubChem CID 173471100) has the molecular formula C25H40F3N5O10 and a molecular weight of 627.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID173471100
Molecular FormulaC25H40F3N5O10
Molecular Weight627.61 g/mol
Exact Mass627.27
IUPAC Namemethyl 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
SMILESCOC(=O)CNC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](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)/t15-,16-,18-,19-;/m0./s1
InChIKeyCPFYXHPCLJADLO-ZMUKGCGMSA-N
XLogP-1.39
TPSA224.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CNC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is CPFYXHPCLJADLO-ZMUKGCGMSA-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)/t15-,16-,18-,19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 627.61 g/mol, XLogP of -1.39, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173471100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).