5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid

C17H33N5O5 — CID 3833495

IUPAC5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C17H33N5O5/c1-10(2)9-12(22-16(26)27-17(3,4)5)13(23)21-11(14(24)25)7-6-8-20-15(18)19/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H4,18,19,20)
InChIKeyMHYOQRMPMJSUFH-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.55
Rot. Bonds10

About 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid (PubChem CID 3833495) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
PubChem CID3833495
Molecular FormulaC17H33N5O5
Molecular Weight387.48 g/mol
Exact Mass387.25
IUPAC Name5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C17H33N5O5/c1-10(2)9-12(22-16(26)27-17(3,4)5)13(23)21-11(14(24)25)7-6-8-20-15(18)19/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H4,18,19,20)
InChIKeyMHYOQRMPMJSUFH-UHFFFAOYSA-N
XLogP0.55
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 124716483
(2S)-5-(diaminomethylideneamino)-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoic acid
CID 7077354
2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18221790
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46883591
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22656111
methyl 5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22227521
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702652
5-(diaminomethylideneamino)-2-[[4-methyl-2-[[2-[[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 3720897
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 71447016

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid (CID 3833495) is 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid?
The InChIKey is MHYOQRMPMJSUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O5/c1-10(2)9-12(22-16(26)27-17(3,4)5)13(23)21-11(14(24)25)7-6-8-20-15(18)19/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H4,18,19,20).
What are the key properties of 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid has a molecular weight of 387.48 g/mol, XLogP of 0.55, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 3833495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).