propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate

C22H30N4O5 — CID 167015777

IUPACpropan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](O)Cc1c[nH]c2ccc(N(C)C)cc12)C(=O)OC(C)C
InChIInChI=1S/C22H30N4O5/c1-13(2)31-22(30)19(8-6-16(27)11-23)25-21(29)20(28)9-14-12-24-18-7-5-15(26(3)4)10-17(14)18/h5,7,10-13,19-20,23-24,28H,6,8-9H2,1-4H3,(H,25,29)/b23-11+/t19-,20-/m0/s1
InChIKeyZHDWJMSWOMIOTD-AGHRZHCMSA-N
MW430.51 g/mol
LogP1.57
Rot. Bonds11

About propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167015777) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID167015777
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](O)Cc1c[nH]c2ccc(N(C)C)cc12)C(=O)OC(C)C
InChIInChI=1S/C22H30N4O5/c1-13(2)31-22(30)19(8-6-16(27)11-23)25-21(29)20(28)9-14-12-24-18-7-5-15(26(3)4)10-17(14)18/h5,7,10-13,19-20,23-24,28H,6,8-9H2,1-4H3,(H,25,29)/b23-11+/t19-,20-/m0/s1
InChIKeyZHDWJMSWOMIOTD-AGHRZHCMSA-N
XLogP1.57
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015168
propan-2-yl (2S)-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167014869
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
propan-2-yl (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-propan-2-yloxyethylsulfanyl)propanoyl]amino]-5-oxohexanoate
CID 167000634
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000936
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000183
6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436922
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylbutanoate
CID 167000110
propan-2-yl (2S)-2-[[(2S)-3-(7-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817
propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 167000153
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate (CID 167015777) is propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](O)Cc1c[nH]c2ccc(N(C)C)cc12)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is ZHDWJMSWOMIOTD-AGHRZHCMSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-13(2)31-22(30)19(8-6-16(27)11-23)25-21(29)20(28)9-14-12-24-18-7-5-15(26(3)4)10-17(14)18/h5,7,10-13,19-20,23-24,28H,6,8-9H2,1-4H3,(H,25,29)/b23-11+/t19-,20-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 430.51 g/mol, XLogP of 1.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).