methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C27H50N4O9 — CID 88897243

IUPACmethyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O9/c1-25(2,3)38-22(34)29-17-13-15-18(30-23(35)39-26(4,5)6)20(32)28-16-12-11-14-19(21(33)37-10)31-24(36)40-27(7,8)9/h18-19H,11-17H2,1-10H3,(H,28,32)(H,29,34)(H,30,35)(H,31,36)/t18-,19+/m1/s1
InChIKeyKNEXZQGSHHGHLS-MOPGFXCFSA-N
MW574.72 g/mol
LogP3.54
Rot. Bonds13

About methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 88897243) has the molecular formula C27H50N4O9 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID88897243
Molecular FormulaC27H50N4O9
Molecular Weight574.72 g/mol
Exact Mass574.36
IUPAC Namemethyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H50N4O9/c1-25(2,3)38-22(34)29-17-13-15-18(30-23(35)39-26(4,5)6)20(32)28-16-12-11-14-19(21(33)37-10)31-24(36)40-27(7,8)9/h18-19H,11-17H2,1-10H3,(H,28,32)(H,29,34)(H,30,35)(H,31,36)/t18-,19+/m1/s1
InChIKeyKNEXZQGSHHGHLS-MOPGFXCFSA-N
XLogP3.54
TPSA170.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 88897243) is methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)[C@@H](CCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is KNEXZQGSHHGHLS-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H50N4O9/c1-25(2,3)38-22(34)29-17-13-15-18(30-23(35)39-26(4,5)6)20(32)28-16-12-11-14-19(21(33)37-10)31-24(36)40-27(7,8)9/h18-19H,11-17H2,1-10H3,(H,28,32)(H,29,34)(H,30,35)(H,31,36)/t18-,19+/m1/s1.
What are the key properties of methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 574.72 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-[[(2R)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 88897243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).