tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate

C30H41N3O6 — CID 67148483

IUPACtert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C30H41N3O6/c1-21(2)27(32-26(34)16-17-31-29(36)39-30(3,4)5)28(35)33-19-25(38-24-14-10-7-11-15-24)18-22(33)20-37-23-12-8-6-9-13-23/h6-15,21-22,25,27H,16-20H2,1-5H3,(H,31,36)(H,32,34)/t22-,25-,27-/m0/s1
InChIKeyNHTCXYNZGIMOOI-LNBJVWSJSA-N
MW539.67 g/mol
LogP4.17
Rot. Bonds11

About tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 67148483) has the molecular formula C30H41N3O6 and a molecular weight of 539.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID67148483
Molecular FormulaC30H41N3O6
Molecular Weight539.67 g/mol
Exact Mass539.30
IUPAC Nametert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C30H41N3O6/c1-21(2)27(32-26(34)16-17-31-29(36)39-30(3,4)5)28(35)33-19-25(38-24-14-10-7-11-15-24)18-22(33)20-37-23-12-8-6-9-13-23/h6-15,21-22,25,27H,16-20H2,1-5H3,(H,31,36)(H,32,34)/t22-,25-,27-/m0/s1
InChIKeyNHTCXYNZGIMOOI-LNBJVWSJSA-N
XLogP4.17
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 58533384
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl N-[3-oxo-3-[2-(3-phenoxypropanoylamino)anilino]propyl]carbamate
CID 108920262
tert-butyl (2S,4R)-2-[(4-fluorophenoxy)methyl]-4-(3-nitrophenoxy)pyrrolidine-1-carboxylate
CID 121372367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate (CID 67148483) is tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate is CC(C)[C@H](NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1COc1ccccc1.
What is the InChIKey of tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is NHTCXYNZGIMOOI-LNBJVWSJSA-N. The full InChI is InChI=1S/C30H41N3O6/c1-21(2)27(32-26(34)16-17-31-29(36)39-30(3,4)5)28(35)33-19-25(38-24-14-10-7-11-15-24)18-22(33)20-37-23-12-8-6-9-13-23/h6-15,21-22,25,27H,16-20H2,1-5H3,(H,31,36)(H,32,34)/t22-,25-,27-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 539.67 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-3-methyl-1-oxo-1-[(2S,4S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 67148483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).