tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C31H47N5O7 — CID 70175600

IUPACtert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H47N5O7/c1-30(2,3)42-28(40)32-20-25(37)33-23-19-24(36(21-23)29(41)43-31(4,5)6)27(39)35-17-15-34(16-18-35)26(38)14-10-13-22-11-8-7-9-12-22/h7-9,11-12,23-24H,10,13-21H2,1-6H3,(H,32,40)(H,33,37)/t23?,24-/m1/s1
InChIKeySFMZGOVPJVIRDQ-XMMISQBUSA-N
MW601.75 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70175600) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID70175600
Molecular FormulaC31H47N5O7
Molecular Weight601.75 g/mol
Exact Mass601.35
IUPAC Nametert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H47N5O7/c1-30(2,3)42-28(40)32-20-25(37)33-23-19-24(36(21-23)29(41)43-31(4,5)6)27(39)35-17-15-34(16-18-35)26(38)14-10-13-22-11-8-7-9-12-22/h7-9,11-12,23-24H,10,13-21H2,1-6H3,(H,32,40)(H,33,37)/t23?,24-/m1/s1
InChIKeySFMZGOVPJVIRDQ-XMMISQBUSA-N
XLogP2.70
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 57008405
tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70173025
tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59895214
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[[1-[(3R,5S)-1-(4-phenylbutanoyl)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]triazol-4-yl]methyl]carbamate
CID 71460901
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
CID 70174260
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
CID 68515378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70175600) is tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC(=O)NC1C[C@H](C(=O)N2CCN(C(=O)CCCc3ccccc3)CC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is SFMZGOVPJVIRDQ-XMMISQBUSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-30(2,3)42-28(40)32-20-25(37)33-23-19-24(36(21-23)29(41)43-31(4,5)6)27(39)35-17-15-34(16-18-35)26(38)14-10-13-22-11-8-7-9-12-22/h7-9,11-12,23-24H,10,13-21H2,1-6H3,(H,32,40)(H,33,37)/t23?,24-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 601.75 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70175600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).