(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C33H53F3N6O9S2 — CID 171380386

IUPAC(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN([C@@H](C)C(=O)O)[C@@H](C)CN([C@@H](C)C(=O)NCCSSc2ccccn2)[C@@H](C)CN([C@@H](C)C(=O)O)[C@@H](C)CN1[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H52N6O7S2.C2HF3O2/c1-19-16-35(24(6)29(39)40)21(3)18-37(26(8)31(43)44)22(4)17-36(25(7)30(41)42)20(2)15-34(19)23(5)28(38)33-13-14-45-46-27-11-9-10-12-32-27;3-2(4,5)1(6)7/h9-12,19-26H,13-18H2,1-8H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44);(H,6,7)/t19-,20-,21-,22-,23-,24-,25-,26-;/m0./s1
InChIKeyMMJOVYVABJELJI-QMRFRQQMSA-N
MW798.95 g/mol
LogP3.15
Rot. Bonds13

About (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171380386) has the molecular formula C33H53F3N6O9S2 and a molecular weight of 798.95 g/mol. Its IUPAC name is (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171380386
Molecular FormulaC33H53F3N6O9S2
Molecular Weight798.95 g/mol
Exact Mass798.33
IUPAC Name(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN([C@@H](C)C(=O)O)[C@@H](C)CN([C@@H](C)C(=O)NCCSSc2ccccn2)[C@@H](C)CN([C@@H](C)C(=O)O)[C@@H](C)CN1[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C31H52N6O7S2.C2HF3O2/c1-19-16-35(24(6)29(39)40)21(3)18-37(26(8)31(43)44)22(4)17-36(25(7)30(41)42)20(2)15-34(19)23(5)28(38)33-13-14-45-46-27-11-9-10-12-32-27;3-2(4,5)1(6)7/h9-12,19-26H,13-18H2,1-8H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44);(H,6,7)/t19-,20-,21-,22-,23-,24-,25-,26-;/m0./s1
InChIKeyMMJOVYVABJELJI-QMRFRQQMSA-N
XLogP3.15
TPSA204.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.95
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 171380386) is (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is C[C@H]1CN([C@@H](C)C(=O)O)[C@@H](C)CN([C@@H](C)C(=O)NCCSSc2ccccn2)[C@@H](C)CN([C@@H](C)C(=O)O)[C@@H](C)CN1[C@@H](C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MMJOVYVABJELJI-QMRFRQQMSA-N. The full InChI is InChI=1S/C31H52N6O7S2.C2HF3O2/c1-19-16-35(24(6)29(39)40)21(3)18-37(26(8)31(43)44)22(4)17-36(25(7)30(41)42)20(2)15-34(19)23(5)28(38)33-13-14-45-46-27-11-9-10-12-32-27;3-2(4,5)1(6)7/h9-12,19-26H,13-18H2,1-8H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44);(H,6,7)/t19-,20-,21-,22-,23-,24-,25-,26-;/m0./s1.
What are the key properties of (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 798.95 g/mol, XLogP of 3.15, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S,8S,11S)-7,10-bis[(1S)-1-carboxyethyl]-2,5,8,11-tetramethyl-4-[(2S)-1-oxo-1-[2-(pyridin-2-yldisulfanyl)ethylamino]propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171380386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).