benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate

C33H45N3O9S — CID 11193138

IUPACbenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
SMILESC[C@H](NC(=O)[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C33H45N3O9S/c1-22(28(38)42-18-23-14-10-8-11-15-23)34-27(37)25(35-30(40)44-32(2,3)4)20-46-21-26(36-31(41)45-33(5,6)7)29(39)43-19-24-16-12-9-13-17-24/h8-17,22,25-26H,18-21H2,1-7H3,(H,34,37)(H,35,40)(H,36,41)/t22-,25-,26-/m0/s1
InChIKeyQASKIAUCJQGOAM-HRNNMHKYSA-N
MW659.80 g/mol
LogP4.50
Rot. Bonds14

About benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate

benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate (PubChem CID 11193138) has the molecular formula C33H45N3O9S and a molecular weight of 659.80 g/mol. Its IUPAC name is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
PubChem CID11193138
Molecular FormulaC33H45N3O9S
Molecular Weight659.80 g/mol
Exact Mass659.29
IUPAC Namebenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
SMILESC[C@H](NC(=O)[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C33H45N3O9S/c1-22(28(38)42-18-23-14-10-8-11-15-23)34-27(37)25(35-30(40)44-32(2,3)4)20-46-21-26(36-31(41)45-33(5,6)7)29(39)43-19-24-16-12-9-13-17-24/h8-17,22,25-26H,18-21H2,1-7H3,(H,34,37)(H,35,40)(H,36,41)/t22-,25-,26-/m0/s1
InChIKeyQASKIAUCJQGOAM-HRNNMHKYSA-N
XLogP4.50
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.80
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate with MolForge

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Related Compounds

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl (2S)-4-methyl-2-[[(2S)-4-[[(2R)-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 146175322
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl (2S)-2-[[(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 10078776
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate?
The IUPAC name of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate (CID 11193138) is benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate?
The canonical SMILES for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate is C[C@H](NC(=O)[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate?
The InChIKey is QASKIAUCJQGOAM-HRNNMHKYSA-N. The full InChI is InChI=1S/C33H45N3O9S/c1-22(28(38)42-18-23-14-10-8-11-15-23)34-27(37)25(35-30(40)44-32(2,3)4)20-46-21-26(36-31(41)45-33(5,6)7)29(39)43-19-24-16-12-9-13-17-24/h8-17,22,25-26H,18-21H2,1-7H3,(H,34,37)(H,35,40)(H,36,41)/t22-,25-,26-/m0/s1.
What are the key properties of benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate?
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate has a molecular weight of 659.80 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate is sourced from PubChem (CID 11193138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).