benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H42FN3O6S — CID 71461013

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H42FN3O6S/c1-17(2)12-21(16-37(27,34)35)28-24(31)22(13-18(3)4)29-25(32)23(14-19(5)6)30-26(33)36-15-20-10-8-7-9-11-20/h7-11,17-19,21-23H,12-16H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1
InChIKeyNIICMHJICALTSV-VABKMULXSA-N
MW543.70 g/mol
LogP3.69
Rot. Bonds15

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 71461013) has the molecular formula C26H42FN3O6S and a molecular weight of 543.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID71461013
Molecular FormulaC26H42FN3O6S
Molecular Weight543.70 g/mol
Exact Mass543.28
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H42FN3O6S/c1-17(2)12-21(16-37(27,34)35)28-24(31)22(13-18(3)4)29-25(32)23(14-19(5)6)30-26(33)36-15-20-10-8-7-9-11-20/h7-11,17-19,21-23H,12-16H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1
InChIKeyNIICMHJICALTSV-VABKMULXSA-N
XLogP3.69
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 71461013) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NIICMHJICALTSV-VABKMULXSA-N. The full InChI is InChI=1S/C26H42FN3O6S/c1-17(2)12-21(16-37(27,34)35)28-24(31)22(13-18(3)4)29-25(32)23(14-19(5)6)30-26(33)36-15-20-10-8-7-9-11-20/h7-11,17-19,21-23H,12-16H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t21-,22-,23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 543.70 g/mol, XLogP of 3.69, 15 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)-1-[[(2S)-1-fluorosulfonyl-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71461013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).