tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C31H46N4O7 — CID 178167659

IUPACtert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)/C=C(/NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](CC(N)=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H46N4O7/c1-19(2)16-22(34-29(40)42-31(6,7)8)26(37)33-23(17-20-12-10-9-11-13-20)27(38)35-15-14-21(18-24(32)36)25(35)28(39)41-30(3,4)5/h9-13,16,19,21,23,25H,14-15,17-18H2,1-8H3,(H2,32,36)(H,33,37)(H,34,40)/b22-16+/t21-,23-,25-/m0/s1
InChIKeyDKJDBCMICMCUFO-QXSKSKRDSA-N
MW586.73 g/mol
LogP3.21
Rot. Bonds10

About tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 178167659) has the molecular formula C31H46N4O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID178167659
Molecular FormulaC31H46N4O7
Molecular Weight586.73 g/mol
Exact Mass586.34
IUPAC Nametert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)/C=C(/NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](CC(N)=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H46N4O7/c1-19(2)16-22(34-29(40)42-31(6,7)8)26(37)33-23(17-20-12-10-9-11-13-20)27(38)35-15-14-21(18-24(32)36)25(35)28(39)41-30(3,4)5/h9-13,16,19,21,23,25H,14-15,17-18H2,1-8H3,(H2,32,36)(H,33,37)(H,34,40)/b22-16+/t21-,23-,25-/m0/s1
InChIKeyDKJDBCMICMCUFO-QXSKSKRDSA-N
XLogP3.21
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3R)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 178167673
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-3-phenyl-2-[[(2S)-1-prop-2-enoylpyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 178167481
tert-butyl N-[1-[2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54050365
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57090269
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 178167659) is tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC(C)/C=C(/NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H](CC(N)=O)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DKJDBCMICMCUFO-QXSKSKRDSA-N. The full InChI is InChI=1S/C31H46N4O7/c1-19(2)16-22(34-29(40)42-31(6,7)8)26(37)33-23(17-20-12-10-9-11-13-20)27(38)35-15-14-21(18-24(32)36)25(35)28(39)41-30(3,4)5/h9-13,16,19,21,23,25H,14-15,17-18H2,1-8H3,(H2,32,36)(H,33,37)(H,34,40)/b22-16+/t21-,23-,25-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 586.73 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(E)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 178167659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).