[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate

C33H45N7O9 — CID 511150

IUPAC[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate
SMILESCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(OC)ccc2OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C33H45N7O9/c1-8-20(17-41)36-30(43)25-14-22(49-33(46)37-23-13-21(47-6)9-10-26(23)48-7)16-40(25)32(45)28(19(4)5)39-31(44)27(18(2)3)38-29(42)24-15-34-11-12-35-24/h9-13,15,17-20,22,25,27-28H,8,14,16H2,1-7H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t20-,22+,25-,27+,28+/m0/s1
InChIKeyPICYMFYLWXIKHG-SJGKJGSCSA-N
MW683.76 g/mol
LogP1.70
Rot. Bonds15

About [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate

[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate (PubChem CID 511150) has the molecular formula C33H45N7O9 and a molecular weight of 683.76 g/mol. Its IUPAC name is [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate
PubChem CID511150
Molecular FormulaC33H45N7O9
Molecular Weight683.76 g/mol
Exact Mass683.33
IUPAC Name[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate
SMILESCC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(OC)ccc2OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIInChI=1S/C33H45N7O9/c1-8-20(17-41)36-30(43)25-14-22(49-33(46)37-23-13-21(47-6)9-10-26(23)48-7)16-40(25)32(45)28(19(4)5)39-31(44)27(18(2)3)38-29(42)24-15-34-11-12-35-24/h9-13,15,17-20,22,25,27-28H,8,14,16H2,1-7H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t20-,22+,25-,27+,28+/m0/s1
InChIKeyPICYMFYLWXIKHG-SJGKJGSCSA-N
XLogP1.70
TPSA207.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate?
The IUPAC name of [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate (CID 511150) is [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate.
What is the SMILES notation for [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate?
The canonical SMILES for [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(OC)ccc2OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C.
What is the InChIKey of [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate?
The InChIKey is PICYMFYLWXIKHG-SJGKJGSCSA-N. The full InChI is InChI=1S/C33H45N7O9/c1-8-20(17-41)36-30(43)25-14-22(49-33(46)37-23-13-21(47-6)9-10-26(23)48-7)16-40(25)32(45)28(19(4)5)39-31(44)27(18(2)3)38-29(42)24-15-34-11-12-35-24/h9-13,15,17-20,22,25,27-28H,8,14,16H2,1-7H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t20-,22+,25-,27+,28+/m0/s1.
What are the key properties of [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate?
[(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate has a molecular weight of 683.76 g/mol, XLogP of 1.70, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-5-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-3-yl] N-(2,5-dimethoxyphenyl)carbamate is sourced from PubChem (CID 511150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).