methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate

C29H49N5O8 — CID 139187098

IUPACmethyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H49N5O8/c1-16(23(35)33-22-15-11-9-13-20(22)26(38)31-18(3)27(39)41-7)30-25(37)19-12-8-10-14-21(19)34-24(36)17(2)32-28(40)42-29(4,5)6/h16-22H,8-15H2,1-7H3,(H,30,37)(H,31,38)(H,32,40)(H,33,35)(H,34,36)/t16-,17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyCEWCLWLSKKLKSV-ZEVCKCCMSA-N
MW595.74 g/mol
LogP1.43
Rot. Bonds10

About methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate

methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 139187098) has the molecular formula C29H49N5O8 and a molecular weight of 595.74 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate
PubChem CID139187098
Molecular FormulaC29H49N5O8
Molecular Weight595.74 g/mol
Exact Mass595.36
IUPAC Namemethyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H49N5O8/c1-16(23(35)33-22-15-11-9-13-20(22)26(38)31-18(3)27(39)41-7)30-25(37)19-12-8-10-14-21(19)34-24(36)17(2)32-28(40)42-29(4,5)6/h16-22H,8-15H2,1-7H3,(H,30,37)(H,31,38)(H,32,40)(H,33,35)(H,34,36)/t16-,17-,18-,19-,20-,21+,22+/m1/s1
InChIKeyCEWCLWLSKKLKSV-ZEVCKCCMSA-N
XLogP1.43
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate (CID 139187098) is methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is CEWCLWLSKKLKSV-ZEVCKCCMSA-N. The full InChI is InChI=1S/C29H49N5O8/c1-16(23(35)33-22-15-11-9-13-20(22)26(38)31-18(3)27(39)41-7)30-25(37)19-12-8-10-14-21(19)34-24(36)17(2)32-28(40)42-29(4,5)6/h16-22H,8-15H2,1-7H3,(H,30,37)(H,31,38)(H,32,40)(H,33,35)(H,34,36)/t16-,17-,18-,19-,20-,21+,22+/m1/s1.
What are the key properties of methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?
methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 595.74 g/mol, XLogP of 1.43, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,2S)-2-[[(2R)-2-[[(1R,2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 139187098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).