tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C28H37N3O6 — CID 70173048

IUPACtert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H37N3O6/c1-27(2,3)36-25(33)29-17-19-16-23(31(18-19)26(34)37-28(4,5)6)24(32)30-20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-15,19,23H,16-18H2,1-6H3,(H,29,33)(H,30,32)/t19?,23-/m0/s1
InChIKeyMINQUBWSDZINES-BVHINDKJSA-N
MW511.62 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70173048) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70173048
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Nametert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H37N3O6/c1-27(2,3)36-25(33)29-17-19-16-23(31(18-19)26(34)37-28(4,5)6)24(32)30-20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-15,19,23H,16-18H2,1-6H3,(H,29,33)(H,30,32)/t19?,23-/m0/s1
InChIKeyMINQUBWSDZINES-BVHINDKJSA-N
XLogP5.57
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551
tert-butyl (2S,4S)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pyrrolidine-1-carboxylate
CID 166558863
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate
CID 97091341
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319
tert-butyl (2R,4S)-4-methoxy-2-[[4-[(2-methoxyacetyl)amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 86819463
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70177183
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 70173048) is tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MINQUBWSDZINES-BVHINDKJSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-27(2,3)36-25(33)29-17-19-16-23(31(18-19)26(34)37-28(4,5)6)24(32)30-20-12-14-22(15-13-20)35-21-10-8-7-9-11-21/h7-15,19,23H,16-18H2,1-6H3,(H,29,33)(H,30,32)/t19?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70173048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).