(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine

C23H33N5O7S — CID 70018514

IUPAC(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C17H18N4O7S.C6H15N/c22-15(20-6-5-13-14(20)16(23)21(13)29(26,27)28)12(19-17(24)25)7-9-8-18-11-4-2-1-3-10(9)11;1-4-7(5-2)6-3/h1-4,8,12-14,18-19H,5-7H2,(H,24,25)(H,26,27,28);4-6H2,1-3H3/t12-,13+,14-;/m0./s1
InChIKeyVQVQVPPPJZQALN-VDTKTRGNSA-N
MW523.61 g/mol
LogP1.31
Rot. Bonds8

About (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine

(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine (PubChem CID 70018514) has the molecular formula C23H33N5O7S and a molecular weight of 523.61 g/mol. Its IUPAC name is (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine
PubChem CID70018514
Molecular FormulaC23H33N5O7S
Molecular Weight523.61 g/mol
Exact Mass523.21
IUPAC Name(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C17H18N4O7S.C6H15N/c22-15(20-6-5-13-14(20)16(23)21(13)29(26,27)28)12(19-17(24)25)7-9-8-18-11-4-2-1-3-10(9)11;1-4-7(5-2)6-3/h1-4,8,12-14,18-19H,5-7H2,(H,24,25)(H,26,27,28);4-6H2,1-3H3/t12-,13+,14-;/m0./s1
InChIKeyVQVQVPPPJZQALN-VDTKTRGNSA-N
XLogP1.31
TPSA163.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
2-(ethylsulfamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 114805226
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]propanamide
CID 110286579
2-[[2-(diethylsulfamoyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201528
1-[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]-N-methylpiperidine-4-carboxamide
CID 55520175
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[(2S)-1-(2,3-dihydroindol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 39894229
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145457087
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22705573

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine?
The IUPAC name of (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine (CID 70018514) is (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine.
What is the SMILES notation for (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine?
The canonical SMILES for (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine?
The InChIKey is VQVQVPPPJZQALN-VDTKTRGNSA-N. The full InChI is InChI=1S/C17H18N4O7S.C6H15N/c22-15(20-6-5-13-14(20)16(23)21(13)29(26,27)28)12(19-17(24)25)7-9-8-18-11-4-2-1-3-10(9)11;1-4-7(5-2)6-3/h1-4,8,12-14,18-19H,5-7H2,(H,24,25)(H,26,27,28);4-6H2,1-3H3/t12-,13+,14-;/m0./s1.
What are the key properties of (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine?
(1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine has a molecular weight of 523.61 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(2S)-2-(carboxyamino)-3-(1H-indol-3-yl)propanoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;N,N-diethylethanamine is sourced from PubChem (CID 70018514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).