methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate

C39H51N9O9 — CID 122395708

IUPACmethyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H51N9O9/c1-26(32(49)44-47(24-30-19-13-9-14-20-30)37(54)42-28(3)34(51)56-7)40-35(52)46(23-29-17-11-8-12-18-29)43-33(50)27(2)41-36(53)48(25-31-21-15-10-16-22-31)45-38(55)57-39(4,5)6/h8-22,26-28H,23-25H2,1-7H3,(H,40,52)(H,41,53)(H,42,54)(H,43,50)(H,44,49)(H,45,55)/t26-,27-,28-/m0/s1
InChIKeyPLHMIKGLCYVGCW-KCHLEUMXSA-N
MW789.89 g/mol
LogP3.46
Rot. Bonds12

About methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate

methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate (PubChem CID 122395708) has the molecular formula C39H51N9O9 and a molecular weight of 789.89 g/mol. Its IUPAC name is methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
PubChem CID122395708
Molecular FormulaC39H51N9O9
Molecular Weight789.89 g/mol
Exact Mass789.38
IUPAC Namemethyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H51N9O9/c1-26(32(49)44-47(24-30-19-13-9-14-20-30)37(54)42-28(3)34(51)56-7)40-35(52)46(23-29-17-11-8-12-18-29)43-33(50)27(2)41-36(53)48(25-31-21-15-10-16-22-31)45-38(55)57-39(4,5)6/h8-22,26-28H,23-25H2,1-7H3,(H,40,52)(H,41,53)(H,42,54)(H,43,50)(H,44,49)(H,45,55)/t26-,27-,28-/m0/s1
InChIKeyPLHMIKGLCYVGCW-KCHLEUMXSA-N
XLogP3.46
TPSA219.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
CID 18651118
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
methyl (2S)-2-[[acetamido(benzyl)carbamoyl]amino]-3-methylpentanoate
CID 134871257

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate (CID 122395708) is methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate?
The InChIKey is PLHMIKGLCYVGCW-KCHLEUMXSA-N. The full InChI is InChI=1S/C39H51N9O9/c1-26(32(49)44-47(24-30-19-13-9-14-20-30)37(54)42-28(3)34(51)56-7)40-35(52)46(23-29-17-11-8-12-18-29)43-33(50)27(2)41-36(53)48(25-31-21-15-10-16-22-31)45-38(55)57-39(4,5)6/h8-22,26-28H,23-25H2,1-7H3,(H,40,52)(H,41,53)(H,42,54)(H,43,50)(H,44,49)(H,45,55)/t26-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate?
methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate has a molecular weight of 789.89 g/mol, XLogP of 3.46, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[[(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoyl]amino]carbamoyl]amino]propanoate is sourced from PubChem (CID 122395708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).