benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H37N5O5 — CID 10076168

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H37N5O5/c1-18(2)24(26(36)27-31-21-13-8-9-14-22(21)32-27)33-28(37)23-15-10-16-35(23)29(38)25(19(3)4)34-30(39)40-17-20-11-6-5-7-12-20/h5-9,11-14,18-19,23-25H,10,15-17H2,1-4H3,(H,31,32)(H,33,37)(H,34,39)/t23-,24-,25-/m0/s1
InChIKeyCYJCCCWVTIDEKO-SDHOMARFSA-N
MW547.66 g/mol
LogP3.83
Rot. Bonds10

About benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10076168) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10076168
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C30H37N5O5/c1-18(2)24(26(36)27-31-21-13-8-9-14-22(21)32-27)33-28(37)23-15-10-16-35(23)29(38)25(19(3)4)34-30(39)40-17-20-11-6-5-7-12-20/h5-9,11-14,18-19,23-25H,10,15-17H2,1-4H3,(H,31,32)(H,33,37)(H,34,39)/t23-,24-,25-/m0/s1
InChIKeyCYJCCCWVTIDEKO-SDHOMARFSA-N
XLogP3.83
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10076168) is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CYJCCCWVTIDEKO-SDHOMARFSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-18(2)24(26(36)27-31-21-13-8-9-14-22(21)32-27)33-28(37)23-15-10-16-35(23)29(38)25(19(3)4)34-30(39)40-17-20-11-6-5-7-12-20/h5-9,11-14,18-19,23-25H,10,15-17H2,1-4H3,(H,31,32)(H,33,37)(H,34,39)/t23-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 547.66 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(1H-benzimidazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10076168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).