methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C20H27N5O4 — CID 7049235

IUPACmethyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CN(C(=O)[C@H](C)N)CCN1
InChIInChI=1S/C20H27N5O4/c1-12(21)19(27)25-8-7-22-17(11-25)18(26)24-16(20(28)29-2)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11,21H2,1-2H3,(H,24,26)/t12-,16-,17-/m0/s1
InChIKeyUJNNHVQTEZAKRE-ZLIFDBKOSA-N
MW401.47 g/mol
LogP-0.48
Rot. Bonds6

About methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 7049235) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID7049235
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Namemethyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CN(C(=O)[C@H](C)N)CCN1
InChIInChI=1S/C20H27N5O4/c1-12(21)19(27)25-8-7-22-17(11-25)18(26)24-16(20(28)29-2)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11,21H2,1-2H3,(H,24,26)/t12-,16-,17-/m0/s1
InChIKeyUJNNHVQTEZAKRE-ZLIFDBKOSA-N
XLogP-0.48
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

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methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
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methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 7049235) is methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CN(C(=O)[C@H](C)N)CCN1.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UJNNHVQTEZAKRE-ZLIFDBKOSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-12(21)19(27)25-8-7-22-17(11-25)18(26)24-16(20(28)29-2)9-13-10-23-15-6-4-3-5-14(13)15/h3-6,10,12,16-17,22-23H,7-9,11,21H2,1-2H3,(H,24,26)/t12-,16-,17-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 401.47 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-[(2S)-2-aminopropanoyl]piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7049235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).