benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate

C41H48N4O5S3 — CID 10996347

IUPACbenzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate
SMILESC[C@](CSCc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(N)=O
InChIInChI=1S/C41H48N4O5S3/c1-39(35(42)46,28-51-25-32-18-10-5-11-19-32)43-36(47)40(2,29-52-26-33-20-12-6-13-21-33)44-37(48)41(3,30-53-27-34-22-14-7-15-23-34)45-38(49)50-24-31-16-8-4-9-17-31/h4-23H,24-30H2,1-3H3,(H2,42,46)(H,43,47)(H,44,48)(H,45,49)/t39-,40-,41+/m0/s1
InChIKeyIRFKRPMQWIOVCO-YZBUDRBASA-N
MW773.06 g/mol
LogP6.71
Rot. Bonds20

About benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 10996347) has the molecular formula C41H48N4O5S3 and a molecular weight of 773.06 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID10996347
Molecular FormulaC41H48N4O5S3
Molecular Weight773.06 g/mol
Exact Mass772.28
IUPAC Namebenzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate
SMILESC[C@](CSCc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(N)=O
InChIInChI=1S/C41H48N4O5S3/c1-39(35(42)46,28-51-25-32-18-10-5-11-19-32)43-36(47)40(2,29-52-26-33-20-12-6-13-21-33)44-37(48)41(3,30-53-27-34-22-14-7-15-23-34)45-38(49)50-24-31-16-8-4-9-17-31/h4-23H,24-30H2,1-3H3,(H2,42,46)(H,43,47)(H,44,48)(H,45,49)/t39-,40-,41+/m0/s1
InChIKeyIRFKRPMQWIOVCO-YZBUDRBASA-N
XLogP6.71
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.06
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide
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methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
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lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
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(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
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(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate (CID 10996347) is benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate is C[C@](CSCc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is IRFKRPMQWIOVCO-YZBUDRBASA-N. The full InChI is InChI=1S/C41H48N4O5S3/c1-39(35(42)46,28-51-25-32-18-10-5-11-19-32)43-36(47)40(2,29-52-26-33-20-12-6-13-21-33)44-37(48)41(3,30-53-27-34-22-14-7-15-23-34)45-38(49)50-24-31-16-8-4-9-17-31/h4-23H,24-30H2,1-3H3,(H2,42,46)(H,43,47)(H,44,48)(H,45,49)/t39-,40-,41+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 773.06 g/mol, XLogP of 6.71, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).