methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C23H44N4O7 — CID 54313792

IUPACmethyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44N4O7/c1-22(2,3)33-20(30)26-16(12-8-10-14-24)18(28)27(21(31)34-23(4,5)6)17(19(29)32-7)13-9-11-15-25/h16-17H,8-15,24-25H2,1-7H3,(H,26,30)/t16-,17-/m0/s1
InChIKeySMSNIAJBXLBTLE-IRXDYDNUSA-N
MW488.63 g/mol
LogP2.44
Rot. Bonds12

About methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 54313792) has the molecular formula C23H44N4O7 and a molecular weight of 488.63 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID54313792
Molecular FormulaC23H44N4O7
Molecular Weight488.63 g/mol
Exact Mass488.32
IUPAC Namemethyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44N4O7/c1-22(2,3)33-20(30)26-16(12-8-10-14-24)18(28)27(21(31)34-23(4,5)6)17(19(29)32-7)13-9-11-15-25/h16-17H,8-15,24-25H2,1-7H3,(H,26,30)/t16-,17-/m0/s1
InChIKeySMSNIAJBXLBTLE-IRXDYDNUSA-N
XLogP2.44
TPSA163.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.44
H-Bond Donors ≤ 53
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-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 54313792) is methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is COC(=O)[C@H](CCCCN)N(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is SMSNIAJBXLBTLE-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H44N4O7/c1-22(2,3)33-20(30)26-16(12-8-10-14-24)18(28)27(21(31)34-23(4,5)6)17(19(29)32-7)13-9-11-15-25/h16-17H,8-15,24-25H2,1-7H3,(H,26,30)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 488.63 g/mol, XLogP of 2.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 54313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).