benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate

C40H42N2O6S — CID 159828634

IUPACbenzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
SMILESCC(=O)CCC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C40H42N2O6S/c1-29(43)23-25-37(45)36(41-38(46)26-24-35(30(2)44)42-39(47)48-27-31-15-7-3-8-16-31)28-49-40(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-22,35-36H,23-28H2,1-2H3,(H,41,46)(H,42,47)/t35-,36-/m0/s1
InChIKeyMZCKIJAGBQTDON-ZPGRZCPFSA-N
MW678.85 g/mol
LogP6.80
Rot. Bonds18

About benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate

benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate (PubChem CID 159828634) has the molecular formula C40H42N2O6S and a molecular weight of 678.85 g/mol. Its IUPAC name is benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
PubChem CID159828634
Molecular FormulaC40H42N2O6S
Molecular Weight678.85 g/mol
Exact Mass678.28
IUPAC Namebenzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate
SMILESCC(=O)CCC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C40H42N2O6S/c1-29(43)23-25-37(45)36(41-38(46)26-24-35(30(2)44)42-39(47)48-27-31-15-7-3-8-16-31)28-49-40(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-22,35-36H,23-28H2,1-2H3,(H,41,46)(H,42,47)/t35-,36-/m0/s1
InChIKeyMZCKIJAGBQTDON-ZPGRZCPFSA-N
XLogP6.80
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
(2S)-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66557882
(2S)-5-[[(2R)-1-[N-(carboxymethyl)anilino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 69261924
2-[[2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 99654103
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
CID 158939822
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate (CID 159828634) is benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate is CC(=O)CCC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
The InChIKey is MZCKIJAGBQTDON-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H42N2O6S/c1-29(43)23-25-37(45)36(41-38(46)26-24-35(30(2)44)42-39(47)48-27-31-15-7-3-8-16-31)28-49-40(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-22,35-36H,23-28H2,1-2H3,(H,41,46)(H,42,47)/t35-,36-/m0/s1.
What are the key properties of benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate?
benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate has a molecular weight of 678.85 g/mol, XLogP of 6.80, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-6-[[(2R)-3,6-dioxo-1-tritylsulfanylheptan-2-yl]amino]-2,6-dioxohexan-3-yl]carbamate is sourced from PubChem (CID 159828634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).