benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate

C24H30N4O6S2 — CID 10840040

IUPACbenzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)NC)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N4O6S2/c1-25-21(29)19(27-23(31)33-13-17-9-5-3-6-10-17)15-35-36-16-20(22(30)26-2)28-24(32)34-14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t19-,20-/m0/s1
InChIKeyJEBYKMDJCGEJQE-PMACEKPBSA-N
MW534.66 g/mol
LogP2.45
Rot. Bonds13

About benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 10840040) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
PubChem CID10840040
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Namebenzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)NC)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H30N4O6S2/c1-25-21(29)19(27-23(31)33-13-17-9-5-3-6-10-17)15-35-36-16-20(22(30)26-2)28-24(32)34-14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t19-,20-/m0/s1
InChIKeyJEBYKMDJCGEJQE-PMACEKPBSA-N
XLogP2.45
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
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CID 18636016
benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 54516732
(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 167729604
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
3-(2-methylidenebutylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103696667
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate (CID 10840040) is benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate is CNC(=O)[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)NC)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is JEBYKMDJCGEJQE-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-25-21(29)19(27-23(31)33-13-17-9-5-3-6-10-17)15-35-36-16-20(22(30)26-2)28-24(32)34-14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 2.45, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10840040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).