(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid

C22H31N5O6 — CID 175162586

IUPAC(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILESCC(=O)NC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C22H31N5O6/c1-12(28)24-11-18(19(30)26-17(20(31)32)3-2-16(29)10-25-23)27-21(33)22-7-13-4-14(8-22)6-15(5-13)9-22/h10,13-15,17-18H,2-9,11H2,1H3,(H,24,28)(H,26,30)(H,27,33)(H,31,32)/t13?,14?,15?,17-,18-,22?/m0/s1
InChIKeyHZUOBIQPTRAALC-OUNLHLBDSA-N
MW461.52 g/mol
LogP0.04
Rot. Bonds11

About (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid

(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid (PubChem CID 175162586) has the molecular formula C22H31N5O6 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid
PubChem CID175162586
Molecular FormulaC22H31N5O6
Molecular Weight461.52 g/mol
Exact Mass461.23
IUPAC Name(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILESCC(=O)NC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C22H31N5O6/c1-12(28)24-11-18(19(30)26-17(20(31)32)3-2-16(29)10-25-23)27-21(33)22-7-13-4-14(8-22)6-15(5-13)9-22/h10,13-15,17-18H,2-9,11H2,1H3,(H,24,28)(H,26,30)(H,27,33)(H,31,32)/t13?,14?,15?,17-,18-,22?/m0/s1
InChIKeyHZUOBIQPTRAALC-OUNLHLBDSA-N
XLogP0.04
TPSA178.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid with MolForge

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Related Compounds

(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid
CID 170437234
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
(2S)-2-(adamantane-1-carbonylamino)butanoic acid
CID 7128727
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
(2R)-2-(adamantane-1-carbonylamino)-4-methylsulfanylbutanoic acid
CID 7128712
(2S)-6-diazo-2-[(1-methoxycyclohexanecarbonyl)amino]-5-oxohexanoic acid
CID 170436953
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
CID 135611806
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid (CID 175162586) is (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid is CC(=O)NC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
The InChIKey is HZUOBIQPTRAALC-OUNLHLBDSA-N. The full InChI is InChI=1S/C22H31N5O6/c1-12(28)24-11-18(19(30)26-17(20(31)32)3-2-16(29)10-25-23)27-21(33)22-7-13-4-14(8-22)6-15(5-13)9-22/h10,13-15,17-18H,2-9,11H2,1H3,(H,24,28)(H,26,30)(H,27,33)(H,31,32)/t13?,14?,15?,17-,18-,22?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid has a molecular weight of 461.52 g/mol, XLogP of 0.04, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid is sourced from PubChem (CID 175162586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).