methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate

C28H39N7O5 — CID 46879396

IUPACmethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
InChIInChI=1S/C28H39N7O5/c1-4-18(2)23(26(38)33-21(27(39)40-3)13-9-15-32-28(29)30)35-25(37)22(16-19-10-6-5-7-11-19)34-24(36)20-12-8-14-31-17-20/h5-8,10-12,14,17-18,21-23H,4,9,13,15-16H2,1-3H3,(H,33,38)(H,34,36)(H,35,37)(H4,29,30,32)/t18-,21-,22-,23?/m0/s1
InChIKeyIKUKJKMSXLRTRG-QSGKVOPNSA-N
MW553.66 g/mol
LogP0.67
Rot. Bonds15

About methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate

methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 46879396) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID46879396
Molecular FormulaC28H39N7O5
Molecular Weight553.66 g/mol
Exact Mass553.30
IUPAC Namemethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate
SMILESCC[C@H](C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
InChIInChI=1S/C28H39N7O5/c1-4-18(2)23(26(38)33-21(27(39)40-3)13-9-15-32-28(29)30)35-25(37)22(16-19-10-6-5-7-11-19)34-24(36)20-12-8-14-31-17-20/h5-8,10-12,14,17-18,21-23H,4,9,13,15-16H2,1-3H3,(H,33,38)(H,34,36)(H,35,37)(H4,29,30,32)/t18-,21-,22-,23?/m0/s1
InChIKeyIKUKJKMSXLRTRG-QSGKVOPNSA-N
XLogP0.67
TPSA190.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate (CID 46879396) is methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate is CC[C@H](C)C(NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC.
What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is IKUKJKMSXLRTRG-QSGKVOPNSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-4-18(2)23(26(38)33-21(27(39)40-3)13-9-15-32-28(29)30)35-25(37)22(16-19-10-6-5-7-11-19)34-24(36)20-12-8-14-31-17-20/h5-8,10-12,14,17-18,21-23H,4,9,13,15-16H2,1-3H3,(H,33,38)(H,34,36)(H,35,37)(H4,29,30,32)/t18-,21-,22-,23?/m0/s1.
What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate?
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 553.66 g/mol, XLogP of 0.67, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-(pyridine-3-carbonylamino)propanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 46879396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).