tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate

C32H56N6O12 — CID 162402348

IUPACtert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H56N6O12/c1-18(25(42)37-20(15-22(39)48-30(2,3)4)27(44)35-17-24(41)47-11)36-28(45)21(16-23(40)49-31(5,6)7)38-26(43)19(33)13-12-14-34-29(46)50-32(8,9)10/h18-21H,12-17,33H2,1-11H3,(H,34,46)(H,35,44)(H,36,45)(H,37,42)(H,38,43)/t18-,19+,20-,21+/m1/s1
InChIKeyGLFWGAJZZTTXMZ-MHTWAQMVSA-N
MW716.83 g/mol
LogP-0.15
Rot. Bonds17

About tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate

tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 162402348) has the molecular formula C32H56N6O12 and a molecular weight of 716.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID162402348
Molecular FormulaC32H56N6O12
Molecular Weight716.83 g/mol
Exact Mass716.40
IUPAC Nametert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C32H56N6O12/c1-18(25(42)37-20(15-22(39)48-30(2,3)4)27(44)35-17-24(41)47-11)36-28(45)21(16-23(40)49-31(5,6)7)38-26(43)19(33)13-12-14-34-29(46)50-32(8,9)10/h18-21H,12-17,33H2,1-11H3,(H,34,46)(H,35,44)(H,36,45)(H,37,42)(H,38,43)/t18-,19+,20-,21+/m1/s1
InChIKeyGLFWGAJZZTTXMZ-MHTWAQMVSA-N
XLogP-0.15
TPSA259.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.83
LogP ≤ 5-0.15
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 (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate (CID 162402348) is tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is GLFWGAJZZTTXMZ-MHTWAQMVSA-N. The full InChI is InChI=1S/C32H56N6O12/c1-18(25(42)37-20(15-22(39)48-30(2,3)4)27(44)35-17-24(41)47-11)36-28(45)21(16-23(40)49-31(5,6)7)38-26(43)19(33)13-12-14-34-29(46)50-32(8,9)10/h18-21H,12-17,33H2,1-11H3,(H,34,46)(H,35,44)(H,36,45)(H,37,42)(H,38,43)/t18-,19+,20-,21+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]propanoyl]amino]-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoate?
tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 716.83 g/mol, XLogP of -0.15, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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 162402348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).