(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid

C18H19ClN4O5 — CID 170436535

IUPAC(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILESCO[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C18H19ClN4O5/c1-28-15(7-10-8-21-16-12(10)3-2-4-13(16)19)17(25)23-14(18(26)27)6-5-11(24)9-22-20/h2-4,8-9,14-15,21H,5-7H2,1H3,(H,23,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyBDCIAKZQALOVBO-GJZGRUSLSA-N
MW406.83 g/mol
LogP1.60
Rot. Bonds10

About (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid

(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid (PubChem CID 170436535) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
PubChem CID170436535
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILESCO[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C18H19ClN4O5/c1-28-15(7-10-8-21-16-12(10)3-2-4-13(16)19)17(25)23-14(18(26)27)6-5-11(24)9-22-20/h2-4,8-9,14-15,21H,5-7H2,1H3,(H,23,25)(H,26,27)/t14-,15-/m0/s1
InChIKeyBDCIAKZQALOVBO-GJZGRUSLSA-N
XLogP1.60
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}

Analyze (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436801
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
CID 170444898
(E)-imino-[(5S)-5-[[(2S)-2-methoxy-3-(7-methoxy-1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532614
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436778
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
propan-2-yl (2S)-2-[[(2S)-2-(2-cyanoacetyl)oxy-3-(7-fluoro-1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid (CID 170436535) is (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid is CO[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
The InChIKey is BDCIAKZQALOVBO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-28-15(7-10-8-21-16-12(10)3-2-4-13(16)19)17(25)23-14(18(26)27)6-5-11(24)9-22-20/h2-4,8-9,14-15,21H,5-7H2,1H3,(H,23,25)(H,26,27)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid?
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid has a molecular weight of 406.83 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid is sourced from PubChem (CID 170436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).