methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C24H42N4O10S2 — CID 5492455

IUPACmethyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H42N4O10S2/c1-13(19(31)35-9)25-17(29)15(27-21(33)37-23(3,4)5)11-39-40-12-16(28-22(34)38-24(6,7)8)18(30)26-14(2)20(32)36-10/h13-16H,11-12H2,1-10H3,(H,25,29)(H,26,30)(H,27,33)(H,28,34)/t13-,14-,15-,16-/m0/s1
InChIKeyGAZAMNFVEISLQY-VGWMRTNUSA-N
MW610.75 g/mol
LogP1.51
Rot. Bonds13

About methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 5492455) has the molecular formula C24H42N4O10S2 and a molecular weight of 610.75 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID5492455
Molecular FormulaC24H42N4O10S2
Molecular Weight610.75 g/mol
Exact Mass610.23
IUPAC Namemethyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H42N4O10S2/c1-13(19(31)35-9)25-17(29)15(27-21(33)37-23(3,4)5)11-39-40-12-16(28-22(34)38-24(6,7)8)18(30)26-14(2)20(32)36-10/h13-16H,11-12H2,1-10H3,(H,25,29)(H,26,30)(H,27,33)(H,28,34)/t13-,14-,15-,16-/m0/s1
InChIKeyGAZAMNFVEISLQY-VGWMRTNUSA-N
XLogP1.51
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 5492455) is methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is GAZAMNFVEISLQY-VGWMRTNUSA-N. The full InChI is InChI=1S/C24H42N4O10S2/c1-13(19(31)35-9)25-17(29)15(27-21(33)37-23(3,4)5)11-39-40-12-16(28-22(34)38-24(6,7)8)18(30)26-14(2)20(32)36-10/h13-16H,11-12H2,1-10H3,(H,25,29)(H,26,30)(H,27,33)(H,28,34)/t13-,14-,15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 610.75 g/mol, XLogP of 1.51, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-3-[[(2R)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 5492455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).