methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

C19H28N6O3 — CID 58658477

IUPACmethyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C19H28N6O3/c1-22-19(21)23-9-5-7-14(20)17(26)25-16(18(27)28-2)10-12-11-24-15-8-4-3-6-13(12)15/h3-4,6,8,11,14,16,24H,5,7,9-10,20H2,1-2H3,(H,25,26)(H3,21,22,23)/t14-,16-/m0/s1
InChIKeyUIQPUGGMXCKPET-HOCLYGCPSA-N
MW388.47 g/mol
LogP0.01
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 58658477) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID58658477
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESC/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C19H28N6O3/c1-22-19(21)23-9-5-7-14(20)17(26)25-16(18(27)28-2)10-12-11-24-15-8-4-3-6-13(12)15/h3-4,6,8,11,14,16,24H,5,7,9-10,20H2,1-2H3,(H,25,26)(H3,21,22,23)/t14-,16-/m0/s1
InChIKeyUIQPUGGMXCKPET-HOCLYGCPSA-N
XLogP0.01
TPSA147.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.01
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

methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21112009
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 7408529
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175959925
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
CID 90471253
methyl (2S)-2-[[(2S,3S)-3,7-diamino-2-hydroxyheptanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 56662598
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
(2S)-2-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175889244
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10483341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 58658477) is methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is C/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UIQPUGGMXCKPET-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-22-19(21)23-9-5-7-14(20)17(26)25-16(18(27)28-2)10-12-11-24-15-8-4-3-6-13(12)15/h3-4,6,8,11,14,16,24H,5,7,9-10,20H2,1-2H3,(H,25,26)(H3,21,22,23)/t14-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 388.47 g/mol, XLogP of 0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 58658477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).