tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

C29H45N3O7 — CID 10578523

IUPACtert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H](NC(=O)C(O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H45N3O7/c1-18(2)16-21(25(34)31-23(19(3)4)27(36)38-17-20-12-9-8-10-13-20)30-26(35)24(33)22-14-11-15-32(22)28(37)39-29(5,6)7/h8-10,12-13,18-19,21-24,33H,11,14-17H2,1-7H3,(H,30,35)(H,31,34)/t21-,22+,23+,24?/m1/s1
InChIKeyCJXXQBMMDAODAV-XDXUOVRZSA-N
MW547.69 g/mol
LogP3.16
Rot. Bonds11

About tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 10578523) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID10578523
Molecular FormulaC29H45N3O7
Molecular Weight547.69 g/mol
Exact Mass547.33
IUPAC Nametert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@@H](NC(=O)C(O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C29H45N3O7/c1-18(2)16-21(25(34)31-23(19(3)4)27(36)38-17-20-12-9-8-10-13-20)30-26(35)24(33)22-14-11-15-32(22)28(37)39-29(5,6)7/h8-10,12-13,18-19,21-24,33H,11,14-17H2,1-7H3,(H,30,35)(H,31,34)/t21-,22+,23+,24?/m1/s1
InChIKeyCJXXQBMMDAODAV-XDXUOVRZSA-N
XLogP3.16
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoic acid
CID 67876270
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
(2S)-3-methyl-2-[[(2R,5S)-7-methyl-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]octanoyl]amino]butanoic acid
CID 165100924
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 10578523) is tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)C[C@@H](NC(=O)C(O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is CJXXQBMMDAODAV-XDXUOVRZSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-18(2)16-21(25(34)31-23(19(3)4)27(36)38-17-20-12-9-8-10-13-20)30-26(35)24(33)22-14-11-15-32(22)28(37)39-29(5,6)7/h8-10,12-13,18-19,21-24,33H,11,14-17H2,1-7H3,(H,30,35)(H,31,34)/t21-,22+,23+,24?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 547.69 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10578523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).