tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate

C33H58N6O12 — CID 164669414

IUPACtert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCOC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C33H58N6O12/c1-19(26(43)38-21(16-23(40)49-31(2,3)4)28(45)36-18-25(42)48-11)37-29(46)22(17-24(41)50-32(5,6)7)39-27(44)20(34)14-12-13-15-35-30(47)51-33(8,9)10/h19-22H,12-18,34H2,1-11H3,(H,35,47)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20+,21+,22+/m1/s1
InChIKeyBYUXAZATHGYAPD-MLNNCEHLSA-N
MW730.86 g/mol
LogP0.24
Rot. Bonds18

About tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate

tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 164669414) has the molecular formula C33H58N6O12 and a molecular weight of 730.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID164669414
Molecular FormulaC33H58N6O12
Molecular Weight730.86 g/mol
Exact Mass730.41
IUPAC Nametert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCOC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C33H58N6O12/c1-19(26(43)38-21(16-23(40)49-31(2,3)4)28(45)36-18-25(42)48-11)37-29(46)22(17-24(41)50-32(5,6)7)39-27(44)20(34)14-12-13-15-35-30(47)51-33(8,9)10/h19-22H,12-18,34H2,1-11H3,(H,35,47)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20+,21+,22+/m1/s1
InChIKeyBYUXAZATHGYAPD-MLNNCEHLSA-N
XLogP0.24
TPSA259.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate (CID 164669414) is tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate is COC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is BYUXAZATHGYAPD-MLNNCEHLSA-N. The full InChI is InChI=1S/C33H58N6O12/c1-19(26(43)38-21(16-23(40)49-31(2,3)4)28(45)36-18-25(42)48-11)37-29(46)22(17-24(41)50-32(5,6)7)39-27(44)20(34)14-12-13-15-35-30(47)51-33(8,9)10/h19-22H,12-18,34H2,1-11H3,(H,35,47)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20+,21+,22+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate has a molecular weight of 730.86 g/mol, XLogP of 0.24, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 164669414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).