methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate

C29H45N5O8 — CID 122402299

IUPACmethyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O8/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/h8-11,16-22H,12-15H2,1-7H3,(H,30,37)(H,31,38)(H,32,40)(H,33,35)(H,34,36)/t16-,17-,18-,19-,20-,21+,22+/m0/s1
InChIKeyFOYWACOFFHTMEG-FIPIOZDTSA-N
MW591.71 g/mol
LogP0.98
Rot. Bonds10

About methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate

methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate (PubChem CID 122402299) has the molecular formula C29H45N5O8 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate
PubChem CID122402299
Molecular FormulaC29H45N5O8
Molecular Weight591.71 g/mol
Exact Mass591.33
IUPAC Namemethyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H45N5O8/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/h8-11,16-22H,12-15H2,1-7H3,(H,30,37)(H,31,38)(H,32,40)(H,33,35)(H,34,36)/t16-,17-,18-,19-,20-,21+,22+/m0/s1
InChIKeyFOYWACOFFHTMEG-FIPIOZDTSA-N
XLogP0.98
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate (CID 122402299) is methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate?
The InChIKey is FOYWACOFFHTMEG-FIPIOZDTSA-N. The full InChI is InChI=1S/C29H45N5O8/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/h8-11,16-22H,12-15H2,1-7H3,(H,30,37)(H,31,38)(H,32,40)(H,33,35)(H,34,36)/t16-,17-,18-,19-,20-,21+,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate?
methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate has a molecular weight of 591.71 g/mol, XLogP of 0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,6R)-6-[[(2S)-2-[[(1S,6R)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoyl]amino]cyclohex-3-ene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 122402299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).