benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C30H44F2N4O7 — CID 10579612

IUPACbenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/t22-,23-,24-/m0/s1
InChIKeyMYSZASUEUZNLEK-HJOGWXRNSA-N
MW610.70 g/mol
LogP3.80
Rot. Bonds15

About benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10579612) has the molecular formula C30H44F2N4O7 and a molecular weight of 610.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10579612
Molecular FormulaC30H44F2N4O7
Molecular Weight610.70 g/mol
Exact Mass610.32
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/t22-,23-,24-/m0/s1
InChIKeyMYSZASUEUZNLEK-HJOGWXRNSA-N
XLogP3.80
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.70
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-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-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10579612) is benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCOC(=O)NCC(F)(F)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MYSZASUEUZNLEK-HJOGWXRNSA-N. The full InChI is InChI=1S/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/t22-,23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 610.70 g/mol, XLogP of 3.80, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[[(3S)-6-(butoxycarbonylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10579612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).