tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

C25H39N3O4 — CID 159233316

IUPACtert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCC#C)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O4/c1-10-13-15-20(29)27-22(25(7,31-9)16-12-3)21-18(14-11-2)17-19(26-8)28(21)23(30)32-24(4,5)6/h1,11,14,18-19,21-22H,12-13,15-17H2,2-7,9H3,(H,27,29)/b14-11-/t18-,19-,21-,22-,25+/m1/s1
InChIKeyRJHFZOQRBKWTKF-LGMPMUEHSA-N
MW445.60 g/mol
LogP4.54
Rot. Bonds9

About tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 159233316) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID159233316
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Nametert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
SMILES[C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCC#C)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O4/c1-10-13-15-20(29)27-22(25(7,31-9)16-12-3)21-18(14-11-2)17-19(26-8)28(21)23(30)32-24(4,5)6/h1,11,14,18-19,21-22H,12-13,15-17H2,2-7,9H3,(H,27,29)/b14-11-/t18-,19-,21-,22-,25+/m1/s1
InChIKeyRJHFZOQRBKWTKF-LGMPMUEHSA-N
XLogP4.54
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;bis(2-azidoethyl) pentanedioate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[2-[[2-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-2-oxoethyl]-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]acetyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5R)-5-cyano-2-[(1S)-1-[3-[1-[2-[[5-[2-[4-[3-[[(1R,2S)-1-[(2R,3S,5S)-5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methoxy-2-methylpentyl]amino]-3-oxopropyl]triazol-1-yl]ethylamino]-5-oxopentanoyl]amino]ethyl]triazol-4-yl]propanoylamino]-2,2-dimethylpentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate;methane;hydrochloride
CID 159233314
tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate
CID 91342963
tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate
CID 90789993
(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 101179997
tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate
CID 11420119
N-[(1R,2S)-2-methoxy-2-methyl-1-[(2R,3S)-3-prop-1-enylpyrrolidin-2-yl]pentyl]acetamide
CID 91036341
ditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 57172565
2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate
CID 91235140
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057
ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059031

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate (CID 159233316) is tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is [C-]#[N+][C@H]1C[C@@H](/C=C\C)[C@H]([C@@H](NC(=O)CCC#C)[C@](C)(CCC)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is RJHFZOQRBKWTKF-LGMPMUEHSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-10-13-15-20(29)27-22(25(7,31-9)16-12-3)21-18(14-11-2)17-19(26-8)28(21)23(30)32-24(4,5)6/h1,11,14,18-19,21-22H,12-13,15-17H2,2-7,9H3,(H,27,29)/b14-11-/t18-,19-,21-,22-,25+/m1/s1.
What are the key properties of tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159233316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).