benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H35ClN4O6 — CID 10460911

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C30H35ClN4O6/c1-17(2)24(26(36)28-32-21-15-20(31)12-13-23(21)41-28)33-27(37)22-11-8-14-35(22)29(38)25(18(3)4)34-30(39)40-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17-18,22,24-25H,8,11,14,16H2,1-4H3,(H,33,37)(H,34,39)/t22-,24-,25-/m0/s1
InChIKeyIZPXYJOYMAAJJN-HVCNVCAESA-N
MW583.09 g/mol
LogP4.75
Rot. Bonds10

About benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10460911) has the molecular formula C30H35ClN4O6 and a molecular weight of 583.09 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10460911
Molecular FormulaC30H35ClN4O6
Molecular Weight583.09 g/mol
Exact Mass582.22
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C30H35ClN4O6/c1-17(2)24(26(36)28-32-21-15-20(31)12-13-23(21)41-28)33-27(37)22-11-8-14-35(22)29(38)25(18(3)4)34-30(39)40-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17-18,22,24-25H,8,11,14,16H2,1-4H3,(H,33,37)(H,34,39)/t22-,24-,25-/m0/s1
InChIKeyIZPXYJOYMAAJJN-HVCNVCAESA-N
XLogP4.75
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.09
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10460911) is benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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-(5-chloro-1,3-benzoxazol-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-(5-chloro-1,3-benzoxazol-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)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IZPXYJOYMAAJJN-HVCNVCAESA-N. The full InChI is InChI=1S/C30H35ClN4O6/c1-17(2)24(26(36)28-32-21-15-20(31)12-13-23(21)41-28)33-27(37)22-11-8-14-35(22)29(38)25(18(3)4)34-30(39)40-16-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,17-18,22,24-25H,8,11,14,16H2,1-4H3,(H,33,37)(H,34,39)/t22-,24-,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-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-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 583.09 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-chloro-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10460911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).