methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

C18H26N6O3 — CID 21112009

IUPACmethyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H26N6O3/c1-27-17(26)15(7-4-8-22-18(20)21)24-16(25)13(19)9-11-10-23-14-6-3-2-5-12(11)14/h2-3,5-6,10,13,15,23H,4,7-9,19H2,1H3,(H,24,25)(H4,20,21,22)
InChIKeyBKNVDNHXOVNRNE-UHFFFAOYSA-N
MW374.45 g/mol
LogP-0.25
Rot. Bonds9

About methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate

methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 21112009) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
PubChem CID21112009
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Namemethyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
SMILESCOC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H26N6O3/c1-27-17(26)15(7-4-8-22-18(20)21)24-16(25)13(19)9-11-10-23-14-6-3-2-5-12(11)14/h2-3,5-6,10,13,15,23H,4,7-9,19H2,1H3,(H,24,25)(H4,20,21,22)
InChIKeyBKNVDNHXOVNRNE-UHFFFAOYSA-N
XLogP-0.25
TPSA161.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 5-0.25
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

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19942470
methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
CID 58003116
(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-(2-amino-2-oxoethyl)-5-(diaminomethylideneamino)pentanamide;methylmercury;2-methylpropane
CID 142305034
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19948322
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18224579
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 19948057
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 7408529
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19942801
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19942867
6-amino-2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 19946465
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 164618714
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 90471253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 21112009) is methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is COC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is BKNVDNHXOVNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-27-17(26)15(7-4-8-22-18(20)21)24-16(25)13(19)9-11-10-23-14-6-3-2-5-12(11)14/h2-3,5-6,10,13,15,23H,4,7-9,19H2,1H3,(H,24,25)(H4,20,21,22).
What are the key properties of methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate?
methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 374.45 g/mol, XLogP of -0.25, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 21112009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).