propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

C27H36N6O6 — CID 150121799

IUPACpropan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(=O)NCCCCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C27H36N6O6/c1-17(2)39-27(38)24(12-11-20(35)16-31-28)33-26(37)23(10-6-7-13-29-18(3)34)32-25(36)14-19-15-30-22-9-5-4-8-21(19)22/h4-5,8-9,15-17,23-24,30H,6-7,10-14H2,1-3H3,(H,29,34)(H,32,36)(H,33,37)
InChIKeyDZKAKWKDADAPIW-UHFFFAOYSA-N
MW540.62 g/mol
LogP1.59
Rot. Bonds16

About propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 150121799) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID150121799
Molecular FormulaC27H36N6O6
Molecular Weight540.62 g/mol
Exact Mass540.27
IUPAC Namepropan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(=O)NCCCCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
InChIInChI=1S/C27H36N6O6/c1-17(2)39-27(38)24(12-11-20(35)16-31-28)33-26(37)23(10-6-7-13-29-18(3)34)32-25(36)14-19-15-30-22-9-5-4-8-21(19)22/h4-5,8-9,15-17,23-24,30H,6-7,10-14H2,1-3H3,(H,29,34)(H,32,36)(H,33,37)
InChIKeyDZKAKWKDADAPIW-UHFFFAOYSA-N
XLogP1.59
TPSA182.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150929164
propan-2-yl (2S,6E)-2-[[(2S)-6-acetamido-2-(octanoylamino)hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 166106066
propan-2-yl 2-[[6-acetamido-2-[(2-amino-3-methylbutanoyl)amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 138524467
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 164945209
propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170532353
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597
[(5S)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 149073247
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
(2S)-N-(6-acetamidohexyl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanamide
CID 10091557

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (CID 150121799) is propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is CC(=O)NCCCCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is DZKAKWKDADAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c1-17(2)39-27(38)24(12-11-20(35)16-31-28)33-26(37)23(10-6-7-13-29-18(3)34)32-25(36)14-19-15-30-22-9-5-4-8-21(19)22/h4-5,8-9,15-17,23-24,30H,6-7,10-14H2,1-3H3,(H,29,34)(H,32,36)(H,33,37).
What are the key properties of propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?
propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 540.62 g/mol, XLogP of 1.59, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 150121799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).