tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C51H74F2N12O10 — CID 175574212

IUPACtert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCn2cc(COc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)nn2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C51H74F2N12O10/c1-48(2,3)73-44(68)31-61-19-17-60(18-20-62(32-45(69)74-49(4,5)6)22-24-63(23-21-61)33-46(70)75-50(7,8)9)30-42(66)56-14-10-16-64-29-36(58-59-64)34-72-38-11-12-41-40(25-38)39(13-15-55-41)47(71)57-28-43(67)65-35-51(52,53)26-37(65)27-54/h11-13,15,25,29,37H,10,14,16-24,26,28,30-35H2,1-9H3,(H,56,66)(H,57,71)/t37-/m0/s1
InChIKeyANVHSVKWNRSZCT-QNGWXLTQSA-N
MW1053.22 g/mol
LogP2.65
Rot. Bonds18

About tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 175574212) has the molecular formula C51H74F2N12O10 and a molecular weight of 1053.22 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID175574212
Molecular FormulaC51H74F2N12O10
Molecular Weight1053.22 g/mol
Exact Mass1052.56
IUPAC Nametert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCn2cc(COc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)nn2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C51H74F2N12O10/c1-48(2,3)73-44(68)31-61-19-17-60(18-20-62(32-45(69)74-49(4,5)6)22-24-63(23-21-61)33-46(70)75-50(7,8)9)30-42(66)56-14-10-16-64-29-36(58-59-64)34-72-38-11-12-41-40(25-38)39(13-15-55-41)47(71)57-28-43(67)65-35-51(52,53)26-37(65)27-54/h11-13,15,25,29,37H,10,14,16-24,26,28,30-35H2,1-9H3,(H,56,66)(H,57,71)/t37-/m0/s1
InChIKeyANVHSVKWNRSZCT-QNGWXLTQSA-N
XLogP2.65
TPSA246.99 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 175574212) is tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)NCCCn2cc(COc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)nn2)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is ANVHSVKWNRSZCT-QNGWXLTQSA-N. The full InChI is InChI=1S/C51H74F2N12O10/c1-48(2,3)73-44(68)31-61-19-17-60(18-20-62(32-45(69)74-49(4,5)6)22-24-63(23-21-61)33-46(70)75-50(7,8)9)30-42(66)56-14-10-16-64-29-36(58-59-64)34-72-38-11-12-41-40(25-38)39(13-15-55-41)47(71)57-28-43(67)65-35-51(52,53)26-37(65)27-54/h11-13,15,25,29,37H,10,14,16-24,26,28,30-35H2,1-9H3,(H,56,66)(H,57,71)/t37-/m0/s1.
What are the key properties of tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1053.22 g/mol, XLogP of 2.65, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[3-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxymethyl]triazol-1-yl]propylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 175574212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).