methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate

C15H28N6O5 — CID 46889988

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H28N6O5/c1-8(19-10(3)22)12(23)21-11(6-5-7-18-15(16)17)13(24)20-9(2)14(25)26-4/h8-9,11H,5-7H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)(H4,16,17,18)/t8-,9-,11-/m0/s1
InChIKeyVXMGKWGBQTWNEN-QXEWZRGKSA-N
MW372.43 g/mol
LogP-2.27
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate (PubChem CID 46889988) has the molecular formula C15H28N6O5 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate
PubChem CID46889988
Molecular FormulaC15H28N6O5
Molecular Weight372.43 g/mol
Exact Mass372.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C15H28N6O5/c1-8(19-10(3)22)12(23)21-11(6-5-7-18-15(16)17)13(24)20-9(2)14(25)26-4/h8-9,11H,5-7H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)(H4,16,17,18)/t8-,9-,11-/m0/s1
InChIKeyVXMGKWGBQTWNEN-QXEWZRGKSA-N
XLogP-2.27
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-2.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate (CID 46889988) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate?
The InChIKey is VXMGKWGBQTWNEN-QXEWZRGKSA-N. The full InChI is InChI=1S/C15H28N6O5/c1-8(19-10(3)22)12(23)21-11(6-5-7-18-15(16)17)13(24)20-9(2)14(25)26-4/h8-9,11H,5-7H2,1-4H3,(H,19,22)(H,20,24)(H,21,23)(H4,16,17,18)/t8-,9-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate has a molecular weight of 372.43 g/mol, XLogP of -2.27, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoate is sourced from PubChem (CID 46889988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).