(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C83H114N12O15Si2 — CID 160635708

IUPAC(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC(=O)[C@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C.CC(=O)[C@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)O
InChIInChI=1S/C39H52N6O6Si.C34H46N2O5Si.C10H16N4O4/c1-25(46)32(21-26-15-18-31(19-16-26)51-52(8,9)39(5,6)7)41-35(47)33(22-27-14-17-28-12-10-11-13-29(28)20-27)42-36(48)34-23-30(43-44-40)24-45(34)37(49)50-38(2,3)4;1-23(37)29(21-24-15-18-28(19-16-24)41-42(8,9)34(5,6)7)35-31(38)30(36-32(39)40-33(2,3)4)22-25-14-17-26-12-10-11-13-27(26)20-25;1-10(2,3)18-9(17)14-5-6(12-13-11)4-7(14)8(15)16/h10-20,30,32-34H,21-24H2,1-9H3,(H,41,47)(H,42,48);10-20,29-30H,21-22H2,1-9H3,(H,35,38)(H,36,39);6-7H,4-5H2,1-3H3,(H,15,16)/t30-,32-,33-,34-;29-,30-;6-,7-/m000/s1
InChIKeyRIMYPRDZUWORFM-ZBOCIFCHSA-N
MW1576.07 g/mol
LogP15.99
Rot. Bonds24

About (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 160635708) has the molecular formula C83H114N12O15Si2 and a molecular weight of 1576.07 g/mol. Its IUPAC name is (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID160635708
Molecular FormulaC83H114N12O15Si2
Molecular Weight1576.07 g/mol
Exact Mass1574.81
IUPAC Name(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC(=O)[C@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C.CC(=O)[C@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)O
InChIInChI=1S/C39H52N6O6Si.C34H46N2O5Si.C10H16N4O4/c1-25(46)32(21-26-15-18-31(19-16-26)51-52(8,9)39(5,6)7)41-35(47)33(22-27-14-17-28-12-10-11-13-29(28)20-27)42-36(48)34-23-30(43-44-40)24-45(34)37(49)50-38(2,3)4;1-23(37)29(21-24-15-18-28(19-16-24)41-42(8,9)34(5,6)7)35-31(38)30(36-32(39)40-33(2,3)4)22-25-14-17-26-12-10-11-13-27(26)20-25;1-10(2,3)18-9(17)14-5-6(12-13-11)4-7(14)8(15)16/h10-20,30,32-34H,21-24H2,1-9H3,(H,41,47)(H,42,48);10-20,29-30H,21-22H2,1-9H3,(H,35,38)(H,36,39);6-7H,4-5H2,1-3H3,(H,15,16)/t30-,32-,33-,34-;29-,30-;6-,7-/m000/s1
InChIKeyRIMYPRDZUWORFM-ZBOCIFCHSA-N
XLogP15.99
TPSA372.13 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.07
LogP ≤ 515.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoic acid;9H-fluoren-9-ylmethyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-3-[4-[[1-[(3S,5S)-5-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]triazol-4-yl]methoxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;methyl (2S)-2-[[(2S)-2-[[(2S,4S)-4-azido-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-[4-[[1-[(3S,5S)-5-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]triazol-4-yl]methoxy]phenyl]propanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfane
CID 158098102
(2R,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842622
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
[(3S,5S)-5-[(1-carboxy-2-naphthalen-2-ylethyl)carbamoyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-3-yl]imino-iminoazanium
CID 90122477
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 102575734
tert-butyl N-[1-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamate
CID 18433593
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 177315861
tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139822241
tert-butyl (2S)-2-[[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 101230204

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 160635708) is (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is CC(=O)[C@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C.CC(=O)[C@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is RIMYPRDZUWORFM-ZBOCIFCHSA-N. The full InChI is InChI=1S/C39H52N6O6Si.C34H46N2O5Si.C10H16N4O4/c1-25(46)32(21-26-15-18-31(19-16-26)51-52(8,9)39(5,6)7)41-35(47)33(22-27-14-17-28-12-10-11-13-29(28)20-27)42-36(48)34-23-30(43-44-40)24-45(34)37(49)50-38(2,3)4;1-23(37)29(21-24-15-18-28(19-16-24)41-42(8,9)34(5,6)7)35-31(38)30(36-32(39)40-33(2,3)4)22-25-14-17-26-12-10-11-13-27(26)20-25;1-10(2,3)18-9(17)14-5-6(12-13-11)4-7(14)8(15)16/h10-20,30,32-34H,21-24H2,1-9H3,(H,41,47)(H,42,48);10-20,29-30H,21-22H2,1-9H3,(H,35,38)(H,36,39);6-7H,4-5H2,1-3H3,(H,15,16)/t30-,32-,33-,34-;29-,30-;6-,7-/m000/s1.
What are the key properties of (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
(2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 1576.07 g/mol, XLogP of 15.99, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-azido-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;tert-butyl (2S,4S)-4-azido-2-[[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;tert-butyl N-[(2S)-1-[[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-oxobutan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 160635708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).